2-{[4-(dimethylsulfamoyl)phenyl]formamido}-4-methylpentanoic acid

• ChemBase编号: 252613
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C(=O)O)CC(C)C)cc1)N(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H22N2O5S/c1-10(2)9-13(15(19)20)16-14(18)11-5-7-12(8-6-11)23(21,22)17(3)4/h5-8,10,13H,9H2,1-4H3,(H,16,18)(H,19,20)
• InChIKey: REYIJKFOYHUVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylsulfamoyl)phenyl]formamido}-4-methylpentanoic acid
• IUPAC传统名: 2-{[4-(dimethylsulfamoyl)phenyl]formamido}-4-methylpentanoic acid
• 别名: 2-({4-[(dimethylamino)sulfonyl]benzoyl}amino)-4-methylpentanoic acid

登记号

• MDL号: MFCD08444431
• PubChem SID: 164308523
• PubChem CID: 16227328

理论计算性质

• Acid pKa: 2.9882977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0714629
• LogD (pH = 7.4): -2.0741665
• Log P: 1.4018028
• 摩尔折射率: 86.2365 cm^3
• 极化性: 33.774014 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.195

产品相关信息

• 纯度: 95%