3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid

• ChemBase编号: 159364
• 分子式: C14H19NO5
• 平均质量: 281.30436
• 单一同位素质量: 281.12632271
• SMILES: c1c(c(ccc1CC(C)(NC(=O)C)C(=O)O)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(C(=O)O)(NC(=O)C)C
• InChI: InChI=1S/C14H19NO5/c1-9(16)15-14(2,13(17)18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: VIQGMKBBYLJABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid
• 别名: N-Acetyl-3-methoxy-O,α-dimethyl-tyrosine; N-Acetyl-3-methoxy-O,α-dimethyl-DL-tyrosine; N-Acetyl D,L-α-Methyl DOPA Dimethyl Ether

登记号

• CAS号: 5934-66-7
• PubChem SID: 162253499
• PubChem CID: 4990870

理论计算性质

• Acid pKa: 3.5865874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8944163
• LogD (pH = 7.4): -2.3337908
• Log P: 1.013885
• 摩尔折射率: 72.1998 cm^3
• 极化性: 28.19552 Å^3
• 极化表面积: 84.86 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

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: White Solid
• 熔点: 213-215°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A186650

α-Methyl DOPA derivative.