(2S)-2-[2-(4-methoxy-1H-indol-1-yl)acetamido]-4-methylpentanoic acid

• ChemBase ID: 223937
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)9-13(17(21)22)18-16(20)10-19-8-7-12-14(19)5-4-6-15(12)23-3/h4-8,11,13H,9-10H2,1-3H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: BDKKAXJJDHDGDL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279847
• PubChem CID: 49652604

CALCULATED PROPERTIES

• Acid pKa: 3.9192095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74640185
• LogD (pH = 7.4): -0.8699738
• Log P: 2.3335872
• Molar Refractivity: 85.56 cm^3
• Polarizability: 34.500202 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