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

• ChemBase编号: 155185
• 分子式: C11H19N3O6S
• 平均质量: 321.35006
• 单一同位素质量: 321.09945634
• SMILES: CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)
• InChIKey: QTQDDTSVRVWHMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 2922-56-7
• MDL号: MFCD00056730
• PubChem SID: 24896906; 162249323
• PubChem CID: 3605667

理论计算性质

• Acid pKa: 1.8152468
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -6.097622
• LogD (pH = 7.4): -7.665417
• Log P: -4.4827027
• 摩尔折射率: 73.7659 cm^3
• 极化性: 29.28138 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C11H19N3O6S

详细说明

Sigma Aldrich - M4139

Substrates
Useful as a glyoxylase inhibitor.
Biochem/physiol Actions
S-methylglutathione is a methionine containing peptide and glyoxylase inhibitor.