130985-42-1|Ethyl 3-((tert-butoxycarbonyl)amino)-3-methylbutanoate| Ambeed

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Quality Control of [ 130985-42-1 ] Purity: 97% SDS Specification

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Product Details of [ 130985-42-1 ]

CAS No. :	130985-42-1
Formula :	C₁₂H₂₃NO₄
M.W :	245.32
SMILES Code :	CC(C)(NC(OC(C)(C)C)=O)CC(OCC)=O
MDL No. :	MFCD18206361
InChI Key :	MXMKNMCSDWUFNV-UHFFFAOYSA-N
Pubchem ID :	14803048

Safety of [ 130985-42-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 130985-42-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	0
Fraction Csp3	0.83
Num. rotatable bonds	8
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	65.63
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	64.63 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.98
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.74
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.24
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.7
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.49
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.03

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.93
Solubility	2.89 mg/ml ; 0.0118 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.71
Solubility	0.474 mg/ml ; 0.00193 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.55
Solubility	0.696 mg/ml ; 0.00284 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.56 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.57

Application In Synthesis of [ 130985-42-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 130985-42-1 ]

[ 130985-42-1 ] Synthesis Path-Downstream 1~13

1
[ 85532-42-9 ]
[ 24424-99-5 ]
[ 130985-42-1 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

2
[ 130985-42-1 ]
[ 129765-95-3 ]

Yield	Reaction Conditions	Operation in experiment
99%	With water; sodium hydroxide; In tetrahydrofuran; methanol; at 20.0℃; for 19.0h;	(Step 2) 3-(tert-Butoxycarbonylamino)-3-methylbutanoic acid Ethyl 3-(tert-butoxycarbonylamino)-3-methylbutanoate (10.4 g, 42.5 mmol) synthesized in step 1 was dissolved in tetrahydrofuran (200 mL). To the solution, a 1 N aqueous sodium hydroxide solution (100 mL) was added, and the mixture was stirred at room temperature for 16 hours. Methanol (50 mL) was added thereto, and the mixture was further stirred for 3 hours. The organic solvent was distilled off under reduced pressure. To the obtained aqueous solution, 1 N hydrochloric acid (120 mL) was added, followed by extraction with methylene chloride. The organic layer was washed with saturated saline and dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure to obtain the title compound (10.2 g, yield: 99.0%) as an oil substance. 1H-NMR (CDCl3) delta: 4.97 (1H, br s), 2.73 (2H, br s), 1.45 (9H, s), 1.40 (6H, s). MS (APCI) m/z : 216 [(M-H)-].

References: [1]Patent: EP3109239,2016,A1 .Location in patent: Paragraph 0311.
[2]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

3
[ 638-10-8 ]
[ 130985-42-1 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

4
[ 130985-42-1 ]
[ 130985-57-8 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

5
[ 130985-42-1 ]
[ 130985-58-9 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

6
[ 130985-42-1 ]
[ 135378-56-2 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

7
[ 130985-42-1 ]
[ 135378-87-9 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

8
[ 130985-42-1 ]
[ 135378-86-8 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

9
[ 130985-42-1 ]
[ 130985-45-4 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

10
[ 130985-42-1 ]
[ 130985-46-5 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

11
[ 130985-42-1 ]
[ 130985-44-3 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 633 - 642.

12
[ 24424-99-5 ]
[ 85532-40-7 ]
[ 130985-42-1 ]

Yield	Reaction Conditions	Operation in experiment
73.7%	With triethylamine; In dichloromethane; at 20.0℃; for 71.7h;	(Step 1) Ethyl 3-(tert-butoxycarbonylamino)-3-methylbutanoate Ethyl 3-amino-3-methylbutanoate hydrochloride (10.5 g, 57.5 mmol) was dissolved in methylene chloride (100 mL). To the solution, triethylamine (8.19 mL, 5.95 g, 58.8 mmol) and di-tert-butyl dicarbonate (9.41 g, 43.1 mmol) were added, and the mixture was stirred at room temperature for 71.7 hours. Water was added to the reaction mixture, followed by extraction with methylene chloride. The organic layer was washed with water and saturated saline and dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure, and the obtained residue was purified by silica gel column chromatography (Biotage Japan Ltd., eluting solvent: hexane/ethyl acetate = 98/2 to 50/50) to obtain the title compound (10.4 g, yield: 73.7%) as an oil substance. 1H-NMR (CDCl3) delta: 4.91 (1H, br s), 4.14 (2H, q, J = 7.1 Hz), 2.67 (2H, s), 1.43 (9H, s), 1.38 (6H, s), 1.26 (3H, t, J = 7.1 Hz).
	With potassium carbonate; In dichloromethane; water;	To a solution of ethyl 3-amino-3-methylbutanoate hydrochloride (10 g, 55.0 mmol), B0C2O (14.06 mL, 60.6 mmol) in the mixed solvents of dichloromethane (DCM) (100 mL) and water (100 mL) was added potassium carbonate (15.22 g, 1 10 mmol), and stirred overnight. Then the organic phase was washed with water, brine and dried over Na2S04, and concentrated to afford the title compound. LC-MS (ESI): m/z 246 [M+l ]+; 3.20 min (ret time).

References: [1]Patent: EP3109239,2016,A1 .Location in patent: Paragraph 0310.
[2]Patent: WO2014/114249,2014,A1 .Location in patent: Page/Page column 24.

13
[ 130985-42-1 ]
[ 17945-49-2 ]

Yield	Reaction Conditions	Operation in experiment
6.45 g	With lithium aluminium tetrahydride; In tetrahydrofuran;Reflux;	To a solution of ethyl 3-((tert-butoxycarbonyl) amino)-3-methylbutanoate (13.5 g, 55.0 mmol) in THF (100 mL) was added L1AIH4 solution (2.0 M, 83 mL) dropwise at 0 C. Then the reaction mixture was refluxed overnight, cooled to r.t, quenched by addition of water (4.5 mL), filtrated, and concentrated to afford the title compound (6.45 g). LC-MS (ESI): m/z 1 18 [M+l ]+; 0.35 min (ret time).

References: [1]Patent: WO2014/114249,2014,A1 .Location in patent: Page/Page column 24.

Historical Records

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents

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Code	Phrase
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P321
P322
P330	Rinse mouth.
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P401
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
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H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 130985-42-1

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CAS No.: 130985-42-1

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Product Details of [ 130985-42-1 ]

Safety of [ 130985-42-1 ]

Computational Chemistry of [ 130985-42-1 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 130985-42-1 ]

[ 130985-42-1 ] Synthesis Path-Downstream 1~13

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Historical Records

Technical Information

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Precautionary Statements-General

Prevention

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