(2S)-2-[2-(2-methyl-1H-indol-1-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 223484
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cn1c(C)cc2c1cccc2)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-14-11-16-9-5-6-10-18(16)22(14)13-19(23)21-17(20(24)25)12-15-7-3-2-4-8-15/h2-11,17H,12-13H2,1H3,(H,21,23)(H,24,25)/t17-/m0/s1
• InChIKey: PKLXQSTXIFIWCL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279394
• PubChem CID: 49652260

CALCULATED PROPERTIES

• Acid pKa: 4.1520977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7289151
• LogD (pH = 7.4): 0.027565321
• Log P: 3.093036
• Molar Refractivity: 95.1919 cm^3
• Polarizability: 37.81524 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds