2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid

• ChemBase编号: 38623
• 分子式: C21H20F3NO4
• 平均质量: 407.3830096
• 单一同位素质量: 407.13444279
• SMILES: C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(C)C(F)(F)F
• Canonical SMILES: O=C(NC(C(=O)O)CC(C(F)(F)F)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20F3NO4/c1-12(21(22,23)24)10-18(19(26)27)25-20(28)29-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,25,28)(H,26,27)
• InChIKey: QITBKIGOBMSJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• 别名: Fmoc-5,5,5-trifluoro-DL-leucine

登记号

• CAS号: 777946-04-0
• MDL号: MFCD02682484
• PubChem SID: 161001930
• PubChem CID: 44891037

理论计算性质

• Acid pKa: 4.051571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.116685
• LogD (pH = 7.4): 1.4479731
• Log P: 4.5767217
• 摩尔折射率: 99.1086 cm^3
• 极化性: 38.73221 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false