(2S)-2-acetamido-3-(prop-2-en-1-ylsulfanyl)propanoic acid

• ChemBase编号: 159080
• 分子式: C8H13NO3S
• 平均质量: 203.25872
• 单一同位素质量: 203.06161428
• SMILES: C(=C)CSC[C@@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@@H](C(=O)O)CSCC=C
• InChI: InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m1/s1
• InChIKey: LKRAEHUDIUJBSF-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(prop-2-en-1-ylsulfanyl)propanoic acid
• IUPAC传统名: (2S)-2-acetamido-3-(prop-2-en-1-ylsulfanyl)propanoic acid
• 别名: N-Acetyl-S-2-propen-1-yl-L-cysteine; L-N-Acetyl-3-(allylthio)alanine; Allylmercapturic Acid; S-Allylmercapturic Acid; N-Acetyl-S-allyl-L-cysteine

登记号

• CAS号: 23127-41-5
• PubChem SID: 162253215
• PubChem CID: 10465488

理论计算性质

• Acid pKa: 4.0191174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1879694
• LogD (pH = 7.4): -2.8448346
• Log P: 0.30316833
• 摩尔折射率: 51.5303 cm^3
• 极化性: 20.06428 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 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: 120-122°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A168100

A component of garlic which revealed antiplatelet, antithrombotic activity and reduced LDL oxidation thus indicating their possible use for cardiovascular disease.

参考文献

• Steinberg, D., et al.: J. Biol. Chem., 272, 20963 (1997)
• Lawson, L., et al.: J. Agric. Food Chem., 53, 6254 (1997)
• Gonen, A., et al.: Pathobiology, 72, 325 (1997)