5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid

• ChemBase编号: 2825
• 分子式: C20H20N2O9S
• 平均质量: 464.4458
• 单一同位素质量: 464.08895123
• SMILES: CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1cc(c(cc1)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)C)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
• InChIKey: LBAHOXPDTNUYCX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid
• 别名: 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid

登记号

• PubChem SID: 46505887; 160966273
• PubChem CID: 5287429

理论计算性质

JChem

• Acid pKa: 2.420936
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -3.225354
• LogD (pH = 7.4): -5.4002194
• Log P: 1.3403208
• 摩尔折射率: 111.1024 cm^3
• 极化性: 42.856735 Å^3
• 极化表面积: 187.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.53
• LOG S: -4.22
• 溶解度: 2.78e-02 g/l

详细说明

DrugBank - DB03124

Drug information: experimental