(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase编号: 809558
• 分子式: C16H20F3NO4
• 平均质量: 347.3295096
• 单一同位素质量: 347.13444279
• SMILES: C(=O)([C@@H](CCc1c(cccc1)C(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(13(21)22)9-8-10-6-4-5-7-11(10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
• InChIKey: SWWMIAKBHAXMBF-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
• 别名: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(2-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 4.039322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4203618
• LogD (pH = 7.4): 0.75604415
• Log P: 3.8921297
• 摩尔折射率: 80.564 cm^3
• 极化性: 30.558342 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%