2-{[(tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid

• ChemBase编号: 38529
• 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)NC(=O)OC(C)(C)C)C(C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC(C(F)(F)F)C
• InChI: InChI=1S/C11H18F3NO4/c1-6(11(12,13)14)5-7(8(16)17)15-9(18)19-10(2,3)4/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: PLTXZUYAJDKNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-5,5,5-trifluoro-4-methylpentanoic acid
• 别名: Boc-5,5,5-trifluoro-DL-leucine; 2-tert-Butoxycarbonylamino-5,5,5-trifluoro-4-methyl-pentanoic acid

登记号

• CAS号: 409333-67-1
• MDL号: MFCD02682483
• PubChem SID: 161001836
• PubChem CID: 21902135

理论计算性质

• Acid pKa: 3.996326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9317811
• LogD (pH = 7.4): -0.7163856
• Log P: 2.4447906
• 摩尔折射率: 59.9018 cm^3
• 极化性: 23.045101 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

产品相关信息

• 纯度: 96%