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

• ChemBase ID: 212238
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C17H22N2O3/c1-5-11(3)15(17(21)22)18-16(20)14-9-12-8-10(2)6-7-13(12)19(14)4/h6-9,11,15H,5H2,1-4H3,(H,18,20)(H,21,22)/t11?,15-/m0/s1
• InChIKey: OWKGGHSMHAIXDE-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268148
• PubChem CID: 16404336

CALCULATED PROPERTIES

• Acid pKa: 4.047062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7178764
• LogD (pH = 7.4): 0.050774615
• Log P: 3.1822343
• Molar Refractivity: 85.1101 cm^3
• Polarizability: 33.450485 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds