3-Amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
| Common Name: |
3-Amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid |
| IUPAC Name: |
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid |
| Molecular Formula: |
C14H18N2O5 |
| SMILES: |
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N |
| Inchi: |
1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) |
| Inchi Key: |
IAOZJIPTCAWIRG-UHFFFAOYSA-N |
| Cas No: |
25548-16-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
294.30 |
| Mass (g/mol) |
294.122 |
| Molar Refractivity |
73.82 |
| Net Charge |
|
| HBD |
3 |
| HBA |
6 |
| Rt Bonds |
9 |
| Rings |
1 |
| TPSA |
118.72 |
| Hetero Atoms |
7 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
246.00 to 247.00 |
| Boiling Point (°C@760.00mm Hg) |
535.79 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.36 |
| LogP |
-0.311 |
| iLOGP |
1.59 |
| XLOGP3 |
-2.74 |
| WLOGP |
-0.31 |
| MLOGP |
0.27 |
| ESOL Log S |
0.44 |
| ESOL Solubility (mg/ml) |
818 |
| ESOL Solubility (mol/l) |
2.78 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.80 |
| Ali Solubility (mg/ml) |
1850 |
| Ali Solubility (mol/l) |
6.29 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-2.39 |
| Silicos-IT Solubility (mg/ml) |
1.2 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-10.04 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.679 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.343 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
