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

• ChemBase编号: 3772
• 分子式: C11H19N3O7S
• 平均质量: 337.34946
• 单一同位素质量: 337.09437096
• SMILES: N[C@@H](CCC(=O)N[C@H](CSCO)C(=O)NCC(=O)O)C(=O)O
• Canonical SMILES: OCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1
• InChIKey: PIUSLWSYOYFRFR-NKWVEPMBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid
• IUPAC传统名: @S-hydroxymethyl glutathione
• 别名: S-Hydroxymethyl Glutathione

登记号

• PubChem SID: 160967209; 46507088
• PubChem CID: 46936903

理论计算性质

JChem

• Acid pKa: 1.7905798
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -7.276142
• LogD (pH = 7.4): -8.768763
• Log P: -5.5469017
• 摩尔折射率: 75.2021 cm^3
• 极化性: 29.991308 Å^3
• 极化表面积: 179.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -3.16
• LOG S: -1.81
• 溶解度: 5.27e+00 g/l

详细说明

DrugBank - DB04153

Drug information: experimental