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

• ChemBase ID: 191033
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-25-18(23)17(22-19(24)21-14-7-3-2-4-8-14)11-13-12-20-16-10-6-5-9-15(13)16/h2-10,12,17,20H,11H2,1H3,(H2,21,22,24)/t17-/m0/s1
• InChIKey: HXLYOLPKQGQNOO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246943
• PubChem CID: 11772071

CALCULATED PROPERTIES

• Acid pKa: 13.493464
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0488167
• LogD (pH = 7.4): 3.0488164
• Log P: 3.0488167
• Molar Refractivity: 95.5475 cm^3
• Polarizability: 37.42713 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