(2S)-2-amino-6-(trifluoroacetamido)hexanoic acid

• ChemBase编号: 94308
• 分子式: C8H13F3N2O3
• 平均质量: 242.1956296
• 单一同位素质量: 242.08782695
• SMILES: N(C(=O)C(F)(F)F)CCCC[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](CCCCNC(=O)C(F)(F)F)N
• InChI: InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1
• InChIKey: PZZHRSVBHRVIMI-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-6-(trifluoroacetamido)hexanoic acid
• IUPAC传统名: (2S)-2-amino-6-(trifluoroacetamido)hexanoic acid; N6-(trifluoroacetyl)-L-lysine
• 别名: H-Lys(Tfa)-OH; N6-Trifluoroacetyl-L-lysine 98%; ε-TFA-lysine; Nε-Trifluoroacetyl-L-lysine; N6-(2,2,2-Trifluoroacetyl)-L-lysine; N6-(Trifluoroacetyl)lysine; Nε-Trifluoroacetyl-L-lysine; Nω-(Trifluoroacetyl)-L-lysine; N6-Trifluoroacetyl-L-lysine

登记号

• CAS号: 10009-20-8
• MDL号: MFCD00037223
• Beilstein号: 2122429
• PubChem SID: 162080962; 24878129
• PubChem CID: 7009573

理论计算性质

• Acid pKa: 2.0008624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0956748
• LogD (pH = 7.4): -2.8117821
• Log P: -2.0271525
• 摩尔折射率: 48.2635 cm^3
• 极化性: 18.425383 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 2 M HCl: soluble10 mg/mL, clear, colorless; Methanol; Water
• 外观: Off-White Solid
• 熔点: 247-249°C; 258°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant
• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0% (TLC); 95+%
• 杂质: ≤7% water
• Empirical Formula (Hill Notation): C8H13F3N2O3

详细说明

Sigma Aldrich - 53604

Biochem/physiol Actions
Nε-Trifluoroacetyl-L-lysine is an inhibitor of L-lysine cyclodeaminase.
Nε-Trifluoroacetyl-L-lysine may be used to create synthetic organic polypeptides useful for nonaqueous capillary electrophoresis (NACE).

Toronto Research Chemicals - T788500

A cysteine conjugate metabolite adduct formation with specific mitochondrial proteins using antibodies raised against halothane metabolite adducts.

参考文献

• Hayden, P.J., et al.: J. Biol. Chem., 266, 18415 (1991)