methyl (2S)-2-[(benzylcarbamoyl)amino]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 192087
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-26-19(24)18(11-15-13-21-17-10-6-5-9-16(15)17)23-20(25)22-12-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3,(H2,22,23,25)/t18-/m0/s1
• InChIKey: USVQTBRALIYHON-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247997
• PubChem CID: 1770051

CALCULATED PROPERTIES

• Acid pKa: 14.744621
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7557213
• LogD (pH = 7.4): 2.7557213
• Log P: 2.7557213
• Molar Refractivity: 98.6017 cm^3
• Polarizability: 39.28023 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds