(2S)-4-methanesulfonyl-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]butanoic acid

• ChemBase ID: 780536
• Molecular Formular: C16H19NO7S
• Molecular Mass: 369.38956
• Monoisotopic Mass: 369.08822295
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C16H19NO7S/c1-9-11-5-4-10(23-2)8-13(11)24-14(9)15(18)17-12(16(19)20)6-7-25(3,21)22/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
• InChIKey: QSCSZXXUGCFLED-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methanesulfonyl-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]butanoic acid
• IUPAC Traditional name: (2S)-4-methanesulfonyl-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]butanoic acid
• Synonyms: (2S)-2-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.4324 cm^3
• Polarizability: 35.834705 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6832511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.902959
• LogD (pH = 7.4): -3.4001153
• Log P: -0.08797131

供应商提供(Chembridge)

• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 1.22
• LOG S: -2.94