(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4,5-trimethoxyphenyl)propanoic acid

• ChemBase编号: 807697
• 分子式: C17H25NO7
• 平均质量: 355.3829
• 单一同位素质量: 355.16310215
• SMILES: C(=O)(C[C@H](c1c(cc(c(c1)OC)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(OC)c(cc1[C@H](NC(=O)OC(C)(C)C)CC(=O)O)OC
• InChI: InChI=1S/C17H25NO7/c1-17(2,3)25-16(21)18-11(8-15(19)20)10-7-13(23-5)14(24-6)9-12(10)22-4/h7,9,11H,8H2,1-6H3,(H,18,21)(H,19,20)/t11-/m1/s1
• InChIKey: UIBSSCSCJKPKKS-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4,5-trimethoxyphenyl)propanoic acid
• IUPAC传统名: (3R)-3-[(tert-butoxycarbonyl)amino]-3-(2,4,5-trimethoxyphenyl)propanoic acid
• 别名: (R)-3-TERT-BUTOXYCARBONYLAMINO-3-(2,4,5-TRIMETHOXY-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.9602933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3452219
• LogD (pH = 7.4): -1.2885393
• Log P: 1.892861
• 摩尔折射率: 89.2482 cm^3
• 极化性: 35.134514 Å^3
• 极化表面积: 103.32 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%