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

• ChemBase编号: 807702
• 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](c1cc(c(c(c1)OC)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1c(OC)cc(cc1OC)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C17H25NO7/c1-17(2,3)25-16(21)18-11(9-14(19)20)10-7-12(22-4)15(24-6)13(8-10)23-5/h7-8,11H,9H2,1-6H3,(H,18,21)(H,19,20)/t11-/m0/s1
• InChIKey: ISCIGPDANVXFSU-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.975803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3601344
• LogD (pH = 7.4): -1.2799232
• Log P: 1.892861
• 摩尔折射率: 89.2482 cm^3
• 极化性: 35.13659 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%