(2S)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 223422
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-19-9-5-8-18-16(19)10-12-23(18)13-11-20(24)22-17(21(25)26)14-15-6-3-2-4-7-15/h2-10,12,17H,11,13-14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: JNEMPMCHSLVUBQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(4-methoxyindol-1-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279332
• PubChem CID: 49652214

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.17704904
• Log P: 2.972816
• Molar Refractivity: 101.2048 cm^3
• Polarizability: 40.40949 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.015924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4786165

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds