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3-Amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

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

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 2242
Zinc: ZINC1532129
OdoRactor: View
TGSC: View

Physicochemical properties

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

Pharmacokinetic profile

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