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CAS No. : | 221352-64-3 | MDL No. : | MFCD01321012 |
Formula : | C22H40N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VMCGMPITVQIMGK-HMZWWLAASA-N |
M.W : | 396.56 | Pubchem ID : | 16211164 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 114.37 |
TPSA : | 87.66 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 4.28 |
Log Po/w (XLOGP3) : | 2.8 |
Log Po/w (WLOGP) : | 4.78 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 3.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.47 |
Solubility : | 0.135 mg/ml ; 0.00034 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.3 |
Solubility : | 0.02 mg/ml ; 0.0000504 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.8 |
Solubility : | 0.623 mg/ml ; 0.00157 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C 3: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 4: benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C 3: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 4: benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 5: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 1 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C 3: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 4: benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 5: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 1 h / Reflux 6: sodium carbonate / water; methanol / 7 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C 3: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 4: benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 5: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 1 h / Reflux 6: sodium carbonate / water; methanol / 7 h / 20 °C 7: N,N-dimethyl-formamide / 0.5 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C 3: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 4: benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 5: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 1 h / Reflux 6: sodium carbonate / water; methanol / 7 h / 20 °C 7: N,N-dimethyl-formamide / 0.5 h / 0 - 20 °C 8: hydrogen; palladium on activated charcoal / methanol / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrogenchloride In water | |
With hydrogenchloride In water; ethyl acetate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water 2: caesium carbonate / methanol / 1 h / 20 °C 3: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / ethyl acetate; water / pH 2.0 2: toluene; hexane; methanol / 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / ethyl acetate; water / pH 2.0 2: toluene; hexane; methanol / 3 h 3: tetrahydrofuran / 1 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethylazodicarboxylate In tetrahydrofuran; toluene at 20℃; for 15h; | DW (R)-tert-butyl (2-amino-1-phenylethyl)carbamate): A solution of diethyl azodicarboxylate (40% weight in toluene) (2.88 ml, 7.27 mmol) was added drop-wise to a suspension of dicyclohexylammonium (R)-2-((tert-butoxycarbonyl)amino)pent-4-enoate (3.00 g, 7.17 mmol), phthalimide (1.05 g, 7.17 mmol), and triphenylphosphine (1.88 g, 7.17 mmol) in THF (74.3 ml). The mixture was stirred at room temperature overnight (15 hours) and concentrated under vacuum to afford the crude phthalimide derivative, (R)-tert-butyl (2-(1,3-dioxoisoindolin-2-yl)-1-phenylethyl)carbamate as a cloudy yellow oil. The phthalimide derivative was dissolved in EtOH (55.8 ml). Hydrazine hydrate (2.10 ml, 43 mmol) was added, upon which the mixture turned cloudy. The crude reaction was heated to reflux at 80° C. for 5 hours. The crude reaction was then cooled, diluted with DI-water (70.0 mL), and extracted with DCM (4×40 ml). The organic extracts were combined, dried over Na2SO4, and dried under high vacuum to afford the diamine derivative, (R)-tert-butyl (2-amino-1-phenylethyl)carbamate (1.146 g), in 67% yield as a clear, light yellow oil after silica chromatography using an ISCO automated system using MeOH/DCM gradient. LRMS (ESI+) (M+H): 237.22 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: diethylazodicarboxylate / tetrahydrofuran; toluene / 15 h / 20 °C 2.1: hydrazine hydrate / ethanol / 5 h / 80 °C 3.1: molecular sieves 3A° / methanol / 1 h / 0 - 20 °C 3.2: 1 h 4.1: triethylamine / methanol / 0.75 h / 0 °C 5.1: palladium 10% on activated carbon; hydrogen / methanol / 16 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diethylazodicarboxylate / tetrahydrofuran; toluene / 15 h / 20 °C 2: hydrazine hydrate / ethanol / 5 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: diethylazodicarboxylate / tetrahydrofuran; toluene / 15 h / 20 °C 2.1: hydrazine hydrate / ethanol / 5 h / 80 °C 3.1: molecular sieves 3A° / methanol / 1 h / 0 - 20 °C 3.2: 1 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: diethylazodicarboxylate / tetrahydrofuran; toluene / 15 h / 20 °C 2.1: hydrazine hydrate / ethanol / 5 h / 80 °C 3.1: molecular sieves 3A° / methanol / 1 h / 0 - 20 °C 3.2: 1 h 4.1: triethylamine / methanol / 0.75 h / 0 °C |
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