(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoic acid

• ChemBase ID: 213660
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H20N2O4/c1-9(2)14(16(20)21)17-15(19)13-8-10-7-11(22-4)5-6-12(10)18(13)3/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/t14-/m0/s1
• InChIKey: KBXOEDZMWWNJPZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164269570
• PubChem CID: 7070171

CALCULATED PROPERTIES

• Acid pKa: 3.7645903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33016375
• LogD (pH = 7.4): -1.2117172
• Log P: 2.066573
• Molar Refractivity: 81.9311 cm^3
• Polarizability: 32.371986 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds