(2S)-2-{[(4-acetylphenyl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 193407
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1ccc(C(=O)C)cc1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H19N3O4/c1-12(24)13-6-8-15(9-7-13)22-20(27)23-18(19(25)26)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,18,21H,10H2,1H3,(H,25,26)(H2,22,23,27)/t18-/m0/s1
• InChIKey: BVQYEEDXAOEIAK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-acetylphenyl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(4-acetylphenyl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164249317
• PubChem CID: 1795998

CALCULATED PROPERTIES

• Acid pKa: 3.777214
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.7363643
• LogD (pH = 7.4): -0.8121295
• Log P: 2.46057
• Molar Refractivity: 101.1812 cm^3
• Polarizability: 39.0645 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds