(2S)-2-amino-6-[(carboxymethyl)amino](4,4,5,5-2H4)hexanoic acid

• ChemBase编号: 163704
• 分子式: C8H16N2O4
• 平均质量: 204.22364
• 单一同位素质量: 204.111007
• SMILES: C(NCCCC[C@H](N)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CNCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1
• InChIKey: NUXSIDPKKIEIMI-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-6-[(carboxymethyl)amino](4,4,5,5-^2H₄)hexanoic acid
• IUPAC传统名: (2S)-2-amino-6-[(carboxymethyl)amino](4,4,5,5-^2H₄)hexanoic acid
• 别名: 2-Amino-6-(carboxymethylamino)hexanoic Acid-d4; N6-(Carboxymethyl)lysine-d4; N6-(Carboxymethyl)-L-lysine-d4; CML-d4; Nε-(1-Carboxymethyl)-L-lysine-d4

登记号

• PubChem SID: 162257839
• PubChem CID: 45158903

理论计算性质

• Acid pKa: 1.6051481
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.5339365
• LogD (pH = 7.4): -5.5368657
• Log P: -5.5337768
• 摩尔折射率: 48.6687 cm^3
• 极化性: 19.650055 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Beige Solid
• 熔点: >195°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C180077

CEL and CML are two stable, nonenzymatic chemical modifications of protein lysine residues resulting from glycation and oxidation reactions.

参考文献

• Fu, M.X., et al.: J. Biol. Chem., 271, 9982 (1996)
• Ahmed M.U., et al.: Biochem.J., 324, 565 (1996)
• Schleicher, E.D., et al.: J. Clin. Invest., 99, 457 (1996)
• Shibayama, R., et al.: Diabetes, 48, 1842 (1996)