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

• ChemBase ID: 192362
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-27-15-8-6-13(7-9-15)11-22-20(26)23-18(19(24)25)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,18,21H,10-11H2,1H3,(H,24,25)(H2,22,23,26)/t18-/m0/s1
• InChIKey: NPFJVWLMNUUKRR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248272
• PubChem CID: 1776474

CALCULATED PROPERTIES

• Acid pKa: 3.9529974
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.89749867
• LogD (pH = 7.4): -0.73324984
• Log P: 2.452156
• Molar Refractivity: 100.2958 cm^3
• Polarizability: 39.697487 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds