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

• ChemBase ID: 212105
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc2c(n1C)ccc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-13-8-9-17-15(10-13)12-18(22(17)2)19(23)21-16(20(24)25)11-14-6-4-3-5-7-14/h3-10,12,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: VUIOTJBYZNRROD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(1,5-dimethylindol-2-yl)formamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268015
• PubChem CID: 7070015

CALCULATED PROPERTIES

• Acid pKa: 3.9657533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9641075
• LogD (pH = 7.4): 0.32811365
• Log P: 3.5064967
• Molar Refractivity: 96.1325 cm^3
• Polarizability: 37.523586 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds