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

• ChemBase编号: 810058
• 分子式: C18H27NO7
• 平均质量: 369.40948
• 单一同位素质量: 369.17875221
• SMILES: C(=O)([C@H](Cc1c(cc(c(c1)OC)OC)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(OC)c(cc1C[C@@H](C(=O)O)CNC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H27NO7/c1-18(2,3)26-17(22)19-10-12(16(20)21)7-11-8-14(24-5)15(25-6)9-13(11)23-4/h8-9,12H,7,10H2,1-6H3,(H,19,22)(H,20,21)/t12-/m1/s1
• InChIKey: DQRAGQOLECABPU-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.9923463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7131484
• LogD (pH = 7.4): -0.9334638
• Log P: 2.2299798
• 摩尔折射率: 94.2359 cm^3
• 极化性: 36.964386 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%