(2S)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]-4-methylpentanoic acid

• ChemBase ID: 222675
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)8-14(17(21)22)18-16(20)10-19-7-6-12-9-13(23-3)4-5-15(12)19/h4-7,9,11,14H,8,10H2,1-3H3,(H,18,20)(H,21,22)/t14-/m0/s1
• InChIKey: PBRWFEIWPOUCFN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-methoxyindol-1-yl)acetamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164278585
• PubChem CID: 39378372

CALCULATED PROPERTIES

• Acid pKa: 4.0574265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8791555
• LogD (pH = 7.4): -0.7916239
• Log P: 2.3335872
• Molar Refractivity: 85.56 cm^3
• Polarizability: 34.496372 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