(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(1-hydroxypropan-2-yl)sulfanyl]ethyl]carbamoyl}butanoic acid; (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2-hydroxypropyl)sulfanyl]ethyl]carbamoyl}butanoic acid

• ChemBase编号: 171234
• 分子式: C26H46N6O14S2
• 平均质量: 730.80524
• 单一同位素质量: 730.25134218
• SMILES: OCC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C.OC(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C
• Canonical SMILES: CC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O.OCC(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C
• InChI: InChI=1S/2C13H23N3O7S/c1-7(17)5-24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23;1-7(5-17)24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23/h2*7-9,17H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t2*7?,8-,9-/m00/s1
• InChIKey: AMSYWNXSFXCTEQ-RVIRJJBUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(1-hydroxypropan-2-yl)sulfanyl]ethyl]carbamoyl}butanoic acid; (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2-hydroxypropyl)sulfanyl]ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(1-hydroxypropan-2-yl)sulfanyl]ethyl]carbamoyl}butanoic acid; (2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(2-hydroxypropyl)sulfanyl]ethyl]carbamoyl}butanoic acid
• 别名: L-γ-Glutamyl-S-(2-hydroxypropyl)-L-cysteinylgycine and L-γ-Glutamyl-S-(1-methyl-2-hydroxyethyl)-L-cysteinylgycine; S-(2-Hydroxypropyl)glutathione + S-(1-Methyl-2-hydroxyethyl)glutathione(Mixture)Discontinued See H952610 and M312635

登记号

• PubChem SID: 164227144
• PubChem CID: 71749313

理论计算性质

• Acid pKa: 1.8082718
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -6.6920714
• LogD (pH = 7.4): -8.241018
• Log P: -5.046325
• 摩尔折射率: 84.6524 cm^3
• 极化性: 33.606895 Å^3
• 极化表面积: 179.05 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H952635

A mixture of two glutamylcysteinylglycine (GSH) derivatives. It is a mixture of H952610 and M312635.