5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

• ChemBase编号: 282277
• 分子式: C14H16F3NO4
• 平均质量: 319.2763496
• 单一同位素质量: 319.10314266
• SMILES: C(C(CC(=O)O)CCNC(=O)OCc1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(C(F)(F)F)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(8-12(19)20)6-7-18-13(21)22-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,20)
• InChIKey: ASPAJBVORKKXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid
• IUPAC传统名: 5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid
• 别名: 5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

登记号

• MDL号: MFCD17977169
• PubChem SID: 180667808
• PubChem CID: 50990543

理论计算性质

• Acid pKa: 4.069972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1072619
• LogD (pH = 7.4): -0.5678803
• Log P: 2.5496914
• 摩尔折射率: 71.1453 cm^3
• 极化性: 26.96376 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): 1.953

产品相关信息

• 纯度: 95%