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

• ChemBase编号: 3753
• 分子式: C16H29N3O6S
• 平均质量: 391.48296
• 单一同位素质量: 391.17770666
• SMILES: CCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• Canonical SMILES: CCCCCCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12+/m0/s1
• InChIKey: HXJDWCWJDCOHDG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid
• 别名: S-Hexylglutathione

登记号

• PubChem SID: 160967191; 46505872
• PubChem CID: 46936899; 14389509

理论计算性质

JChem

• Acid pKa: 1.8122584
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.0296965
• LogD (pH = 7.4): -5.5754128
• Log P: -2.3790438
• 摩尔折射率: 96.8907 cm^3
• 极化性: 38.378784 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.31
• LOG S: -4.33
• 溶解度: 2.00e-02 g/l

详细说明

DrugBank - DB04132

Drug information: experimental