4-methanesulfonyl-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}butanoic acid

• ChemBase编号: 339544
• 分子式: C13H20N2O5S2
• 平均质量: 348.4383
• 单一同位素质量: 348.08136375
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1sc(nc1C)C(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H20N2O5S2/c1-7(2)12-14-8(3)10(21-12)11(16)15-9(13(17)18)5-6-22(4,19)20/h7,9H,5-6H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: KQCHQUKXHFGZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}butanoic acid
• IUPAC传统名: 2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]-4-methanesulfonylbutanoic acid
• 别名: 2-{[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.702393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0395873
• LogD (pH = 7.4): -3.5420265
• Log P: -0.23365673
• 摩尔折射率: 82.4355 cm^3
• 极化性: 32.278267 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 7