methyl (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoate

• ChemBase ID: 191657
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-6-5-7-15(10-13)22-20(25)23-18(19(24)26-2)11-14-12-21-17-9-4-3-8-16(14)17/h3-10,12,18,21H,11H2,1-2H3,(H2,22,23,25)/t18-/m0/s1
• InChIKey: GZVNBNQJDZHRCV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoate

Database IDs

• PubChem SID: 164247567
• PubChem CID: 7079543

CALCULATED PROPERTIES

• Acid pKa: 13.499062
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.562238
• LogD (pH = 7.4): 3.5622377
• Log P: 3.562238
• Molar Refractivity: 100.5887 cm^3
• Polarizability: 39.19241 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds