(2S)-3-methyl-2-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase编号: 174965
• 分子式: C15H17NO4S
• 平均质量: 307.36478
• 单一同位素质量: 307.08782903
• SMILES: c1ccc2c(c1)cc(cc2)S(=O)(=O)N[C@@H](C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C15H17NO4S/c1-10(2)14(15(17)18)16-21(19,20)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14,16H,1-2H3,(H,17,18)/t14-/m0/s1
• InChIKey: GFCPZHIUZCLSNZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(naphthalene-2-sulfonamido)butanoic acid
• 别名: N-(2-Naphthalenylsulfonyl)-D-valine; β-Naphthalenesulfonyl-D-valine

登记号

• CAS号: 182227-17-4
• PubChem SID: 164230875
• PubChem CID: 730259

理论计算性质

• Acid pKa: 3.466387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7026966
• LogD (pH = 7.4): -0.65930337
• Log P: 2.7266722
• 摩尔折射率: 79.1369 cm^3
• 极化性: 32.822094 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

• 溶解度: Dichloromethane; Methyl tert-Butyl Ether

详细说明

Toronto Research Chemicals - N359260

Used in the synthesis of spirofused azetidinone as cholesterol absorption inhibitor.