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CAS No. : | 19914-38-6 | MDL No. : | MFCD00063137 |
Formula : | C9H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VLHQXRIIQSTJCQ-ZCFIWIBFSA-N |
M.W : | 203.24 | Pubchem ID : | 16211306 |
Synonyms : |
N-(tert-Butoxycarbonyl)-N-methyl-D-alanine
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.78 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.76 |
TPSA : | 66.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.75 cm/s |
Log Po/w (iLOGP) : | 1.98 |
Log Po/w (XLOGP3) : | 1.11 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | -0.2 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.47 |
Solubility : | 6.9 mg/ml ; 0.0339 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.11 |
Solubility : | 1.59 mg/ml ; 0.00782 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.32 |
Solubility : | 97.5 mg/ml ; 0.48 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.64 |
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: |
* 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 1.1: dicyclohexyl-carbodiimide / dichloromethane / 2 h / 20 °C 1.2: 10 h / 0 - 20 °C 2.1: 8 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C32H38NOPSi With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 2h; Stage #2: N-tert-butoxycarbonyl-N-methyl-(R)-alanine In dichloromethane at 0 - 20℃; for 10h; |
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