(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(ethylsulfanyl)ethyl]carbamoyl}butanoic acid

• ChemBase编号: 168586
• 分子式: C12H21N3O6S
• 平均质量: 335.37664
• 单一同位素质量: 335.11510641
• SMILES: C(NC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CSCC)C(=O)O
• Canonical SMILES: CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1
• InChIKey: HMFDVPSBWOHOAP-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(ethylsulfanyl)ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-(ethylsulfanyl)ethyl]carbamoyl}butanoic acid
• 别名: L-γ-Glutamyl-S-ethyl-L-cysteinyl-glycine; N-[1-[(Carboxymethyl)carbamoyl]-2-(ethylthio)ethyl]glutamine; N-(S-Ethyl-N-L-γ-glutamyl-L-cysteinyl)-; Ethylglutathione; S-Ethyl-GSH; S-Ethylglutathione; S-Ethylglutathione

登记号

• CAS号: 24425-52-3
• PubChem SID: 162262718
• PubChem CID: 107650

理论计算性质

• Acid pKa: 1.8136082
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -5.7768455
• LogD (pH = 7.4): -7.378531
• Log P: -4.2212195
• 摩尔折射率: 78.5637 cm^3
• 极化性: 31.09658 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 150-153°C

安全信息

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

详细说明

Toronto Research Chemicals - E918500

An inhibitor of the enzyme Glyoxalase 1.

参考文献

• Vince, R. and Wadd, W.B.: Biochemical and Biophysical Res. Commun., 35, 5 (1969)
• Vegvari, A., et al.: ChemBioChem, 3(1969)
• 1117 (2002)