(2S)-2-(1H-indol-2-ylformamido)-4-methylpentanoic acid

• ChemBase ID: 219420
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H18N2O3/c1-9(2)7-13(15(19)20)17-14(18)12-8-10-5-3-4-6-11(10)16-12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
• InChIKey: GFQBYYGAPDAZKA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1H-indol-2-ylformamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(1H-indol-2-ylformamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164275330
• PubChem CID: 16409323

CALCULATED PROPERTIES

• Acid pKa: 4.1133003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9661263
• LogD (pH = 7.4): -0.7233528
• Log P: 2.367183
• Molar Refractivity: 75.2492 cm^3
• Polarizability: 29.926987 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds