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

• ChemBase ID: 211566
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C16H20N2O3/c1-9(2)14(16(20)21)17-15(19)13-8-11-7-10(3)5-6-12(11)18(13)4/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/t14-/m0/s1
• InChIKey: PYIMIRIORXLYEN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(1,5-dimethylindol-2-yl)formamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164267476
• PubChem CID: 7069944

CALCULATED PROPERTIES

• Acid pKa: 3.996122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2244558
• LogD (pH = 7.4): -0.42362714
• Log P: 2.7376654
• Molar Refractivity: 80.5091 cm^3
• Polarizability: 31.609175 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds