(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,4-dimethoxyphenyl)methyl]propanoic acid

• ChemBase编号: 810023
• 分子式: C17H25NO6
• 平均质量: 339.3835
• 单一同位素质量: 339.16818753
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)OC)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(OC)ccc1C[C@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-10-12(15(19)20)8-11-6-7-13(22-4)9-14(11)23-5/h6-7,9,12H,8,10H2,1-5H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: MVPCYWLWXMSRMB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,4-dimethoxyphenyl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2,4-dimethoxyphenyl)methyl]propanoic acid
• 别名: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2,4-DIMETHOXY-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.128538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.001115
• LogD (pH = 7.4): -0.6931319
• Log P: 2.387651
• 摩尔折射率: 87.7727 cm^3
• 极化性: 34.41633 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%