2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid

• ChemBase编号: 38618
• 分子式: C20H18F3NO4
• 平均质量: 393.3564296
• 单一同位素质量: 393.11879272
• SMILES: C(C(C)C(F)(F)F)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(C(F)(F)F)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H18F3NO4/c1-11(20(21,22)23)17(18(25)26)24-19(27)28-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17H,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: MEKIPVHGUGHMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid
• 别名: Fmoc-4,4,4-trifluoro-DL-valine

登记号

• MDL号: MFCD02682486
• PubChem SID: 161001925
• PubChem CID: 44891032

理论计算性质

• Acid pKa: 3.9706845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7471566
• LogD (pH = 7.4): 1.0835781
• Log P: 4.2853713
• 摩尔折射率: 94.3536 cm^3
• 极化性: 36.9086 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 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