(2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid

• ChemBase编号: 6244
• 分子式: C14H19NO5S
• 平均质量: 313.36936
• 单一同位素质量: 313.09839371
• SMILES: C(=O)[C@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O
• InChI: InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
• InChIKey: IDDWUPNJUMHKFQ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid
• IUPAC传统名: (2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid
• 别名: (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

登记号

• PubChem SID: 99445111; 160969669
• PubChem CID: 6323526

理论计算性质

JChem

• Acid pKa: 3.5825288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38459018
• LogD (pH = 7.4): -1.8218156
• Log P: 1.527622
• 摩尔折射率: 78.0288 cm^3
• 极化性: 30.923132 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.43
• LOG S: -2.42
• 溶解度: 1.20e+00 g/l

详细说明

DrugBank - DB08640

Drug information: experimental