(2S)-3-{[(2S)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid

• ChemBase编号: 166757
• 分子式: C10H16N2O6S2
• 平均质量: 324.37384
• 单一同位素质量: 324.04497824
• SMILES: [C@H](CSSC[C@@H](NC(=O)C)C(=O)O)(NC(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](NC(=O)C)CSSC[C@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1
• InChIKey: YTPQSLLEROSACP-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(2S)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid
• IUPAC传统名: (2S)-3-{[(2S)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid
• 别名: (Ac-Cys-OH)2; N,N’-Diacetylcystine; NSC 203780; N,N'-Diacetyl-L-cystine, 90%

登记号

• CAS号: 5545-17-5
• PubChem SID: 162260890
• PubChem CID: 11461484

理论计算性质

• Acid pKa: 3.0265286
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.9746695
• LogD (pH = 7.4): -8.54415
• Log P: -1.735191
• 摩尔折射率: 73.7594 cm^3
• 极化性: 29.042542 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 50 mg/ml in Acetic Acid 80% (Clear; Colorless Solution)
• 外观: Pale Yellow Solid
• 熔点: 83-86°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D312500

A treatment for dermal imflammations caused by leukotriene production.Contains N-acetyl cysteine.