2-[(dimethylsulfamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 286670
• 分子式: C11H16N2O5S
• 平均质量: 288.32014
• 单一同位素质量: 288.07799262
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccc(cc1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC(C(=O)O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C11H16N2O5S/c1-13(2)19(17,18)12-10(11(15)16)7-8-3-5-9(14)6-4-8/h3-6,10,12,14H,7H2,1-2H3,(H,15,16)
• InChIKey: VOWFRWODCIQOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylsulfamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: 2-[(dimethylsulfamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• 别名: 2-[(dimethylsulfamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

登记号

• MDL号: MFCD01104597
• PubChem SID: 180672201
• PubChem CID: 3556223

理论计算性质

• Acid pKa: 3.3660412
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0411532
• LogD (pH = 7.4): -3.3352494
• Log P: 0.07923288
• 摩尔折射率: 68.7101 cm^3
• 极化性: 27.605543 Å^3
• 极化表面积: 106.94 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

• 疏水性(logP): 0.508

产品相关信息

• 纯度: 95%