N-cyclohexylcyclohexanaminium (2S)-3-[(2-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate

• ChemBase编号: 159107
• 分子式: C20H37N3O5S
• 平均质量: 431.58988
• 单一同位素质量: 431.2453923
• SMILES: [C@H](CSCC(C(=O)N)O)(NC(=O)C)C(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.CC(=O)N[C@@H](C(=O)[O-])CSCC(C(=O)N)O
• InChI: InChI=1S/C12H23N.C8H14N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h11-13H,1-10H2;5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/t;5-,6?/m.1/s1
• InChIKey: KGIBHDNDPZUJMP-CUJYTFOASA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexylcyclohexanaminium (2S)-3-[(2-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
• IUPAC传统名: dicyclohexylammonium (2S)-3-[(2-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
• 别名: N-Acetyl-S-(3-amino-2-hydroxy-3-oxopropyl)-L-cysteine Dicyclohexylammonium Salt; N-Acetyl-S-(2-carbamoyl-2-hydroxyethyl)-L-cysteine Dicyclohexylammonium Salt; GAMA Dicyclohexylammonium Salt; N-Acetyl-S-(2-hydroxy-3-propionamide)-L-cysteine Dicyclohexylammonium Salt

登记号

• PubChem SID: 162253242
• PubChem CID: 71312802

理论计算性质

• Acid pKa: 3.6518204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.23644
• LogD (pH = 7.4): -5.715343
• Log P: -2.391094
• 摩尔折射率: 67.3031 cm^3
• 极化性: 22.204983 Å^3
• 极化表面积: 132.55 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: DMSO; Methanol
• 外观: White Solid
• 熔点: 160-164°C

安全信息

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

详细说明

Toronto Research Chemicals - A179130

A 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)