(2S)-6-amino-2-acetamidohexanoic acid

• ChemBase编号: 134274
• 分子式: C8H16N2O3
• 平均质量: 188.22424
• 单一同位素质量: 188.11609238
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CCCCN
• InChI: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
• InChIKey: VEYYWZRYIYDQJM-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-acetamidohexanoic acid
• IUPAC传统名: N-α-acetyllysine
• 别名: Nα-乙酰基-L-赖氨酸; Nα-Acetyl-L-lysine; 6-Amino-L-2-acetamidohexanoic Acid; N2-Acetyl-L-lysine; N2-Acetyllysine; N-Acetyl-L-lysine; Nα-Acetyllysine; Nα-Acetyl-L-Lysine

登记号

• CAS号: 1946-82-3
• EC号: 217-747-5
• MDL号: MFCD00008233
• PubChem SID: 24890614; 162228551
• PubChem CID: 92907

理论计算性质

• Acid pKa: 3.8943996
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1631346
• LogD (pH = 7.4): -3.1550663
• Log P: -3.1548498
• 摩尔折射率: 47.2533 cm^3
• 极化性: 18.775614 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 256-258 °C (dec.)(lit.)
• 比旋光度: [α]22/D +5.7°, c = 1 in H2O

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 98%
• 线性分子式: H2N(CH2)4CH(NHCOCH3)CO2H

详细说明

Sigma Aldrich - A2010

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A2010.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - A185540

Nα-Acetyl-L-Lysine is an antibacterial lysine analogue that targets lysine riboswitches. Nα-Acetyl-L-Lysine is used in the metabolomic characterization of ovarian epithelial carcinomas which allows for better therapeutic management of patients. The presen

参考文献

• Gerlo, E. et al.: Anal. Chim. Acta, 571, 191 (2006)
• Ben Sellem, D. et al.: J. Oncol., 174019, 9 (2006)
• Blount, K.F. et al.: Nat. Chem. Biol., 3, 44 (2006)