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

• ChemBase ID: 214078
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H18N2O4/c1-12(21)14-8-5-9-15(11-14)19-18(24)20-16(17(22)23)10-13-6-3-2-4-7-13/h2-9,11,16H,10H2,1H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1
• InChIKey: PGHUXWJDCTVORF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269988
• PubChem CID: 941056

CALCULATED PROPERTIES

• Acid pKa: 3.5277145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.39679343
• LogD (pH = 7.4): -1.0051144
• Log P: 2.361808
• Molar Refractivity: 90.0947 cm^3
• Polarizability: 33.88273 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds