5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid

• ChemBase编号: 282279
• 分子式: C14H16F3NO4
• 平均质量: 319.2763496
• 单一同位素质量: 319.10314266
• SMILES: C(C(C(=O)O)CCCNC(=O)OCc1ccccc1)(F)(F)F
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(12(19)20)7-4-8-18-13(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)
• InChIKey: SXNHIGPXFOYWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid
• IUPAC传统名: 5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid
• 别名: 5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid

登记号

• MDL号: MFCD17977171
• PubChem SID: 180667810
• PubChem CID: 50990462

理论计算性质

• Acid pKa: 3.901778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2888101
• LogD (pH = 7.4): -0.31985825
• Log P: 2.8927913
• 摩尔折射率: 71.2458 cm^3
• 极化性: 26.963919 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

理化性质

• 疏水性(logP): 1.853

产品相关信息

• 纯度: 95%