(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethoxy)phenyl]butanoic acid

• ChemBase编号: 809545
• 分子式: C16H20F3NO5
• 平均质量: 363.3289096
• 单一同位素质量: 363.12935741
• SMILES: C(=O)([C@H](CCc1cc(ccc1)OC(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(23)20-12(13(21)22)8-7-10-5-4-6-11(9-10)24-16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
• InChIKey: AFESZHHCXIMORT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethoxy)phenyl]butanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-[3-(trifluoromethoxy)phenyl]butanoic acid
• 别名: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(3-TRIFLUOROMETHOXY-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 3.9183605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8573895
• LogD (pH = 7.4): 1.2413807
• Log P: 4.4453926
• 摩尔折射率: 77.6606 cm^3
• 极化性: 31.334602 Å^3
• 极化表面积: 84.86 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%