(2S,3S)-2-(1H-indol-2-ylformamido)-3-methylpentanoic acid

• ChemBase ID: 219134
• 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)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)12-8-10-6-4-5-7-11(10)16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
• InChIKey: AMDIGSLXKNGOAS-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(1H-indol-2-ylformamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-(1H-indol-2-ylformamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164275044
• PubChem CID: 16409053

CALCULATED PROPERTIES

• Acid pKa: 4.1096044
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0405548
• LogD (pH = 7.4): -0.6477456
• Log P: 2.4451368
• Molar Refractivity: 75.1722 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