3-{[(2R)-2-carboxy-2-(2H3)acetamidoethyl]sulfanyl}-2-cyanopropanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 159209
• 分子式: C21H35N3O5S
• 平均质量: 441.5847
• 单一同位素质量: 441.22974224
• SMILES: C(SC[C@H](NC(=O)C)C(=O)O)C(C(=O)O)C#N.C1CCCC(C1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.N#CC(C(=O)O)CSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H23N.C9H12N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)11-7(9(15)16)4-17-3-6(2-10)8(13)14/h11-13H,1-10H2;6-7H,3-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t;6?,7-/m.0/s1
• InChIKey: IGXXDTDFDPTUTB-IOKFPZHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R)-2-carboxy-2-(^2H₃)acetamidoethyl]sulfanyl}-2-cyanopropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: 3-{[(2R)-2-carboxy-2-(^2H₃)acetamidoethyl]sulfanyl}-2-cyanopropanoic acid; dicha
• 别名: N-Acetyl-S-(2-cyanocarboxyethyl)-L-cysteine-d3 Bis(dicyclohexylamine) Salt

登记号

• PubChem SID: 162253344
• PubChem CID: 71312858

理论计算性质

• Acid pKa: 2.1723158
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.595159
• LogD (pH = 7.4): -7.931957
• Log P: -0.9204577
• 摩尔折射率: 58.4226 cm^3
• 极化性: 22.725399 Å^3
• 极化表面积: 127.49 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: Methanol
• 外观: White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A172077

A labelled acetyl cysteine derivative.