(2S)-2-(1H-indol-2-ylformamido)-3-methylbutanoic acid

• ChemBase ID: 59695
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C14H16N2O3/c1-8(2)12(14(18)19)16-13(17)11-7-9-5-3-4-6-10(9)15-11/h3-8,12,15H,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
• InChIKey: WRDXWOSLOXYAGN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1H-indol-2-ylformamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(1H-indol-2-ylformamido)-3-methylbutanoic acid
• Synonyms: N-(1H-Indol-2-ylcarbonyl)-L-valine

Database IDs

• MDL Number: MFCD16377440
• PubChem SID: 162064458
• PubChem CID: 28398269

CALCULATED PROPERTIES

• Acid pKa: 4.0564175
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.54516894
• LogD (pH = 7.4): -1.1252589
• Log P: 2.0005682
• Molar Refractivity: 70.5712 cm^3
• Polarizability: 28.086464 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false