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

• ChemBase ID: 222120
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-26-16-7-8-18-15(12-16)9-10-22(18)13-19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3,(H,21,23)(H,24,25)/t17-/m0/s1
• InChIKey: ONQQHCJAXBGEMN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278030
• PubChem CID: 39377673

CALCULATED PROPERTIES

• Acid pKa: 3.9678621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1954429
• LogD (pH = 7.4): -0.44140914
• Log P: 2.7358034
• Molar Refractivity: 96.5054 cm^3
• Polarizability: 38.56301 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds