(2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-4-methylpentanoic acid

• ChemBase ID: 211468
• 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)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C17H22N2O3/c1-10(2)7-13(17(21)22)18-16(20)15-9-12-8-11(3)5-6-14(12)19(15)4/h5-6,8-10,13H,7H2,1-4H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: JCKWIKHPPXXJPN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(1,5-dimethylindol-2-yl)formamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164267378
• PubChem CID: 7069938

CALCULATED PROPERTIES

• Acid pKa: 4.0507565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6434623
• LogD (pH = 7.4): -0.024958223
• Log P: 3.1042805
• Molar Refractivity: 85.1871 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