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

• ChemBase编号: 811401
• 分子式: C16H17F6NO4
• 平均质量: 401.3008992
• 单一同位素质量: 401.10617735
• SMILES: C(=O)(C[C@@H](NC(=O)OC(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• Canonical SMILES: OC(=O)C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(7-12(24)25)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11H,7H2,1-3H3,(H,23,26)(H,24,25)/t11-/m1/s1
• InChIKey: YXQNULKDRGZNRH-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.7739482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.39421
• LogD (pH = 7.4): 0.847357
• Log P: 4.1215715
• 摩尔折射率: 81.806 cm^3
• 极化性: 30.275026 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%