(2S)-2-[2-(2-methyl-1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 219423
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N2O3S/c1-10-12(11-5-3-4-6-13(11)17-10)9-15(19)18-14(16(20)21)7-8-22-2/h3-6,14,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
• InChIKey: BNLMCNZEKQFLNJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-methyl-1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-methyl-1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164275333
• PubChem CID: 16409327

CALCULATED PROPERTIES

• Acid pKa: 4.1398125
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.64842254
• LogD (pH = 7.4): -1.0492647
• Log P: 2.024227
• Molar Refractivity: 87.9879 cm^3
• Polarizability: 34.956524 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds