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

• ChemBase ID: 222952
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C17H20N2O4S/c1-11(20)13-9-19(15-6-4-3-5-12(13)15)10-16(21)18-14(17(22)23)7-8-24-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1
• InChIKey: AKUOSFHZSPFGEP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278862
• PubChem CID: 45490595

CALCULATED PROPERTIES

• Acid pKa: 3.7562869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29819977
• LogD (pH = 7.4): -1.8356891
• Log P: 1.4462241
• Molar Refractivity: 92.9147 cm^3
• Polarizability: 36.947174 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds