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

• ChemBase编号: 170564
• 分子式: C12H22ClN3O7S
• 平均质量: 387.83698
• 单一同位素质量: 387.08669874
• SMILES: OCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.Cl
• Canonical SMILES: OCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C12H21N3O7S.ClH/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19;/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22);1H/t7-,8-;/m0./s1
• InChIKey: QRFINCSKCRZION-WSZWBAFRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2-hydroxyethyl)sulfanyl]ethyl]carbamoyl}butanoic acid hydrochloride
• IUPAC传统名: S-(2-hydroxyethyl)glutathione hydrochloride
• 别名: L-γ-Glutamyl-S-(2-hydroxyethyl)-L-cysteinylglycine Hydrochloride; N-[1-[(Carboxymethyl)carbamoyl]-2-[(2-hydroxyethyl)thio]ethyl]-L-glutamine Hydrochloride; S-(β-Hydroxyethyl)glutathione Hydrochloride; S-(2-Hydroxyethyl)glutathione Hydrochloride

登记号

• PubChem SID: 164226474
• PubChem CID: 71749038

理论计算性质

• Acid pKa: 1.8097548
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -7.148097
• LogD (pH = 7.4): -8.660302
• Log P: -5.4471035
• 摩尔折射率: 80.2614 cm^3
• 极化性: 31.793434 Å^3
• 极化表面积: 179.05 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 176-178°C

安全信息

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

详细说明

Toronto Research Chemicals - H942155

A glutathione derivative as inhibitor of glutathione S-transferase.

参考文献

• Dirr, H., et al.: Eur. J. Biochem., 196, 693 (1991)
• Oakley, A., et al.: J. Mol. Biol., 274, 84 (1991)
• Alcaro, S., et al.: Bioorg. Med. Chem., 13, 3371 (1991)