(2S)-4-methanesulfonyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)butanoic acid

• ChemBase ID: 819176
• Molecular Formular: C14H19NO5S2
• Molecular Mass: 345.43436
• Monoisotopic Mass: 345.07046471
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc2c(s1)CCCC2)CCS(=O)(=O)C
• InChI: InChI=1S/C14H19NO5S2/c1-22(19,20)7-6-10(14(17)18)15-13(16)12-8-9-4-2-3-5-11(9)21-12/h8,10H,2-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
• InChIKey: LBHQNZJRPLHPDZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methanesulfonyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)butanoic acid
• IUPAC Traditional name: (2S)-4-methanesulfonyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)butanoic acid
• Synonyms: (2S)-4-(methylsulfonyl)-2-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8895535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6410375
• LogD (pH = 7.4): -2.2442284
• Log P: 0.97472906
• Molar Refractivity: 83.5196 cm^3
• Polarizability: 32.38535 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.08
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6