(2S)-2-{[(2,3-dimethylphenyl)carbamoyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 214519
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-12-7-6-10-15(13(12)2)19-18(23)20-16(17(21)22)11-14-8-4-3-5-9-14/h3-10,16H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
• InChIKey: DFWZEARHHQWYMZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2,3-dimethylphenyl)carbamoyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2,3-dimethylphenyl)carbamoyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270429
• PubChem CID: 943830

CALCULATED PROPERTIES

• Acid pKa: 4.0839105
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.401897
• LogD (pH = 7.4): 0.72201985
• Log P: 3.8310034
• Molar Refractivity: 89.7743 cm^3
• Polarizability: 33.66095 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds