(2R)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase编号: 809955
• 分子式: C17H19F6NO4
• 平均质量: 415.3274792
• 单一同位素质量: 415.12182741
• SMILES: C(=O)([C@H](Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H19F6NO4/c1-15(2,3)28-14(27)24-8-10(13(25)26)4-9-5-11(16(18,19)20)7-12(6-9)17(21,22)23/h5-7,10H,4,8H2,1-3H3,(H,24,27)(H,25,26)/t10-/m1/s1
• InChIKey: KBAIKGYJJCTTBV-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.8293667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.784853
• LogD (pH = 7.4): 1.2100382
• Log P: 4.4586906
• 摩尔折射率: 86.7937 cm^3
• 极化性: 32.051662 Å^3
• 极化表面积: 75.63 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%