[ CAS No. 1217603-41-2 ] {[proInfo.proName]}

Name: 1217603-41-2|(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-3-methylbutanoic acid|97%
Brand: Ambeed
SKU: A100018
Price: 7.0 USD
Availability: InStock
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2D 3D

Structure of 1217603-41-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1217603-41-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1217603-41-2 ]

SDS Specification

Alternatived Products of [ 1217603-41-2 ]

Product Details of [ 1217603-41-2 ]

CAS No. :	1217603-41-2	MDL No. :	MFCD04974410
Formula :	C₂₀H₂₁NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIOMNBRJPAICIT-QGZVFWFLSA-N
M.W :	355.38	Pubchem ID :	46737424
Synonyms :

Calculated chemistry of [ 1217603-41-2 ]

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.99
TPSA :	95.86 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0949 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0185 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00663 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.86

Safety of [ 1217603-41-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1217603-41-2 ]

* 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.

Upstream synthesis route of [ 1217603-41-2 ]
Downstream synthetic route of [ 1217603-41-2 ]

[ 1217603-41-2 ] Synthesis Path-Upstream 1~3

1
[ 82911-69-1 ]
[ 1217603-41-2 ]

Reference： [1] Patent: WO2018/115432, 2018, A2, . Location in patent: Page/Page column 162

2
[ 82911-69-1 ]
[ 1217603-41-2 ]

Reference： [1] Patent: WO2018/115421, 2018, A1, . Location in patent: Page/Page column 79; 80

3
[ 2280-27-5 ]
[ 28920-43-6 ]
[ 1217603-41-2 ]

Reference： [1] Nature Chemistry, 2010, vol. 2, # 4, p. 280 - 285

[ 1217603-41-2 ] Synthesis Path-Downstream 1~38

1
[ 2280-27-5 ]
[ 28920-43-6 ]
[ 1217603-41-2 ]

Reference： [1]Nature Chemistry,2010,vol. 2,p. 280 - 285

2
Fmoc-Gly-Wang resin [ No CAS ]
[ 1217603-41-2 ]
[ 1227750-95-9 ]
[ 29022-11-5 ]
[ 107872-85-5 ]
Fmoc-D-Asn-OH [ No CAS ]
[ 1246551-40-5 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 4644 - 4647

3
Fmoc-Gly-Wang resin [ No CAS ]
[ 1217603-41-2 ]
[ 1246551-33-6 ]
[ 29022-11-5 ]
[ 107872-85-5 ]
Fmoc-D-Asn-OH [ No CAS ]
[ 1246551-40-5 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 4644 - 4647

4
Fmoc-Gly-TentaGel Rink amide resin [ No CAS ]
[ 884880-39-1 ]
[ 1217603-41-2 ]
[ 1346981-06-3 ]
[ 1227750-78-8 ]
[ 29022-11-5 ]
[ 35661-39-3 ]
[ 132684-60-7 ]
[ 198543-64-5 ]
[ 1227750-87-9 ]