2-amino-3-({1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfinyl]ethyl}carbamoyl)propanoic acid

• ChemBase编号: 167322
• 分子式: C14H24N4O8S
• 平均质量: 408.42736
• 单一同位素质量: 408.13148475
• SMILES: NC(CC(=O)NC(C(=O)NCC(=O)O)CS(=O)C(=O)N(CC)CC)C(=O)O
• Canonical SMILES: CCN(C(=O)S(=O)CC(C(=O)NCC(=O)O)NC(=O)CC(C(=O)O)N)CC
• InChI: InChI=1S/C14H24N4O8S/c1-3-18(4-2)14(25)27(26)7-9(12(22)16-6-11(20)21)17-10(19)5-8(15)13(23)24/h8-9H,3-7,15H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)
• InChIKey: DRAAJCHXTUZVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-({1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfinyl]ethyl}carbamoyl)propanoic acid
• IUPAC传统名: 2-amino-3-{[1-(carboxymethylcarbamoyl)-2-(diethylcarbamoylsulfinyl)ethyl]carbamoyl}propanoic acid
• 别名: S-(N,N-Diethylcarbamoyl)glutathione Sulfoxide

登记号

• PubChem SID: 162261455
• PubChem CID: 4651736

理论计算性质

• Acid pKa: 1.4135432
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -8.206915
• LogD (pH = 7.4): -9.372652
• Log P: -5.9654264
• 摩尔折射率: 93.2771 cm^3
• 极化性: 36.692726 Å^3
• 极化表面积: 196.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Slightly Soluble in Methanol
• 外观: White Crystalline Solid
• 熔点: 92°C dec.