(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid

• ChemBase编号: 178790
• 分子式: C12H17NO4S
• 平均质量: 271.33268
• 单一同位素质量: 271.08782903
• SMILES: [C@H](NS(=O)(=O)c1ccc(cc1)C)(C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
• InChIKey: ZYFUNXTYNIYYJI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid
• 别名: N-[(4-Methylphenyl)sulfonyl]-D-valine; N-Tosyl-(R)-valine; (2R)-3-Methyl-2-[[(4-methylphenyl)sulfonyl]amino]butanoic Acid; Tosyl-D-valine; (2S)-3-methyl-2-{[(4-methylphenyl)sulfonyl]amino}butanoic acid

登记号

• CAS号: 68005-71-0
• MDL号: MFCD06661223
• PubChem SID: 164234700
• PubChem CID: 2249310

理论计算性质

• Acid pKa: 3.3324053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09855214
• LogD (pH = 7.4): -1.1688033
• Log P: 2.2506168
• 摩尔折射率: 67.7279 cm^3
• 极化性: 27.139345 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid
• 熔点: 136-138°C
• 疏水性(logP): 2.424

产品相关信息

• 纯度: 95%