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

• ChemBase编号: 3341
• 分子式: C17H22N4O8S
• 平均质量: 442.44358
• 单一同位素质量: 442.11583468
• SMILES: N[C@@H](CCC(=O)N[C@H](CSCc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
• InChIKey: OAWORKDPTSAMBZ-QWHCGFSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 46508527; 160966782
• PubChem CID: 46936755

理论计算性质

JChem

• Acid pKa: 1.8060857
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -4.758216
• LogD (pH = 7.4): -6.196017
• Log P: -2.9587152
• 摩尔折射率: 105.7524 cm^3
• 极化性: 40.75714 Å^3
• 极化表面积: 204.64 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.44
• LOG S: -3.71
• 溶解度: 8.61e-02 g/l

详细说明

DrugBank - DB03686

Drug information: experimental