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

• ChemBase编号: 4253
• 分子式: C10H17N3O8S
• 平均质量: 339.32228
• 单一同位素质量: 339.07363552
• SMILES: N[C@@H](CCC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)O)C[S@@](=O)O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
• InChIKey: DMAPAHUEYHXRFI-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(S)-sulfino]ethyl]carbamoyl}butanoic acid
• IUPAC传统名: @glutathione sulfinate
• 别名: GLUTATHIONE SULFINATE

登记号

• PubChem SID: 46506088; 160967685
• PubChem CID: 5326960

理论计算性质

JChem

• Acid pKa: -0.21721537
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -10.680786
• LogD (pH = 7.4): -12.266221
• Log P: -5.0858192
• 摩尔折射率: 69.8834 cm^3
• 极化性: 28.67072 Å^3
• 极化表面积: 196.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.13
• LOG S: -1.32
• 溶解度: 1.63e+01 g/l

详细说明

DrugBank - DB04700

Drug information: experimental