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

• ChemBase编号: 282278
• 分子式: C11H18F3NO4
• 平均质量: 285.2601296
• 单一同位素质量: 285.11879272
• SMILES: C(C(C(=O)O)CCCNC(=O)OC(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-6-4-5-7(8(16)17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: HPBALYPWJLYFON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17977170
• PubChem SID: 180667809
• PubChem CID: 50986504

理论计算性质

• Acid pKa: 3.7857583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5063264
• LogD (pH = 7.4): -1.0465678
• Log P: 2.2222779
• 摩尔折射率: 60.4388 cm^3
• 极化性: 23.045263 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

理化性质

• 疏水性(logP): 1.322

产品相关信息

• 纯度: 95%