(2S)-2-(1H-indol-2-ylformamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 219748
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H16N2O3S/c1-20-7-6-11(14(18)19)16-13(17)12-8-9-4-2-3-5-10(9)15-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
• InChIKey: DPWVVNUFSDKJMV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275658
• PubChem CID: 16409640

CALCULATED PROPERTIES

• Acid pKa: 3.9960313
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2512074
• LogD (pH = 7.4): -1.3968456
• Log P: 1.7645012
• Molar Refractivity: 78.6643 cm^3
• Polarizability: 31.149033 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds