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CAS No. : | 13030-09-6 | MDL No. : | MFCD00037312 |
Formula : | C12H15NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 237.25 | Pubchem ID : | - |
Synonyms : |
H-Glu-Obzl
|
Chemical Name : | (S)-4-Amino-5-(benzyloxy)-5-oxopentanoic acid |
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 61.21 |
TPSA : | 89.62 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.95 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | -1.69 |
Log Po/w (WLOGP) : | 0.77 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 1.1 |
Consensus Log Po/w : | 0.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.05 |
Solubility : | 214.0 mg/ml ; 0.901 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.32 |
Solubility : | 496.0 mg/ml ; 2.09 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.37 |
Solubility : | 1.01 mg/ml ; 0.00426 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.43 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
95.31% | at 60℃; for 2 h; | The reaction takes place via typical condition, that is 6.8 mmol L-glutamic acid, 10.2 mmol benzyl alcohol (L-glutamic acid/benzyl alcohol molar ratio = 1:1.5) and 0.68 mmol CuCl2 are loaded into a 50 ml single-port reaction flask, and the mixture is stirred at 60 °C for 2 h. After the reaction, the reaction mixture was cooled to be analyzed. |
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