2-[3-(1H-indol-3-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 213280
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c23-19(11-10-15-13-21-17-9-5-4-8-16(15)17)22-18(20(24)25)12-14-6-2-1-3-7-14/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)
• InChIKey: JSEXYPLCXFDIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-indol-3-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[3-(1H-indol-3-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269190
• PubChem CID: 4966953

CALCULATED PROPERTIES

• Acid pKa: 4.0813413
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8425689
• LogD (pH = 7.4): 0.16355674
• Log P: 3.2741323
• Molar Refractivity: 94.9695 cm^3
• Polarizability: 37.89529 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds