(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 212413
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-22-17-9-8-15(26-2)11-14(17)12-18(22)19(23)21-16(20(24)25)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: YTOGFSIWNWHSDG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268323
• PubChem CID: 7070045

CALCULATED PROPERTIES

• Acid pKa: 3.7696505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1038893
• LogD (pH = 7.4): -0.44065446
• Log P: 2.835404
• Molar Refractivity: 97.5545 cm^3
• Polarizability: 38.273975 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds