tert-butyl (2S)-3-[(2-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate

• ChemBase编号: 159314
• 分子式: C12H22N2O5S
• 平均质量: 306.37848
• 单一同位素质量: 306.12494281
• SMILES: C([C@H](C(=O)OC(C)(C)C)NC(=O)C)SCC(C(=O)N)O
• Canonical SMILES: OC(C(=O)N)CSC[C@H](C(=O)OC(C)(C)C)NC(=O)C
• InChI: InChI=1S/C12H22N2O5S/c1-7(15)14-8(11(18)19-12(2,3)4)5-20-6-9(16)10(13)17/h8-9,16H,5-6H2,1-4H3,(H2,13,17)(H,14,15)/t8-,9?/m1/s1
• InChIKey: WAGGQWFETBDNLY-VEDVMXKPSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-3-[(2-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
• IUPAC传统名: tert-butyl (2S)-3-[(2-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
• 别名: N-Acetyl-S-(3-amino-2-hydroxy-3-oxopropyl)-L-cysteine-1,1-dimethylethyl Ester

登记号

• CAS号: 1079950-08-5
• PubChem SID: 162253449
• PubChem CID: 71312917

理论计算性质

• Acid pKa: 12.213428
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1912404
• LogD (pH = 7.4): -1.1912464
• Log P: -1.1912403
• 摩尔折射率: 75.0407 cm^3
• 极化性: 29.825235 Å^3
• 极化表面积: 118.72 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: Dichloromethane
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - A178990

Protected metabolite of Acrylamide.

参考文献

• Bjellaas, T., et al.: Toxicol. Sci., 100, 374 (2007)
• Doerge, D., et al.: Toxicol. Lett., 169, 34 (2007)
• Hartmann, E., et al.: J. Agric. Food Chem., 56, 6061 (2007)