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

• ChemBase编号: 810010
• 分子式: C15H19Cl2NO4
• 平均质量: 348.22166
• 单一同位素质量: 347.06911345
• SMILES: C(=O)([C@H](Cc1cc(c(cc1)Cl)Cl)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-8-10(13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1
• InChIKey: YBONWVFBNGRRHI-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.1232567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5195162
• LogD (pH = 7.4): 0.82690716
• Log P: 3.9110827
• 摩尔折射率: 84.4559 cm^3
• 极化性: 33.204163 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%