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

• ChemBase ID: 195062
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O4/c1-26-17-9-5-4-8-15(17)21-19(25)22-16(18(23)24)10-12-11-20-14-7-3-2-6-13(12)14/h2-9,11,16,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/t16-/m0/s1
• InChIKey: VPPZUXGKYBZGKK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250972
• PubChem CID: 1798651

CALCULATED PROPERTIES

• Acid pKa: 3.8438525
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0853974
• LogD (pH = 7.4): -0.49645248
• Log P: 2.7452514
• Molar Refractivity: 97.2416 cm^3
• Polarizability: 37.849262 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds