(2R)-2-(acetylsulfanyl)-3-phenylpropanoic acid

• ChemBase编号: 159500
• 分子式: C11H12O3S
• 平均质量: 224.27618
• 单一同位素质量: 224.05071524
• SMILES: c1ccccc1C[C@H](C(=O)O)SC(=O)C
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)SC(=O)C
• InChI: InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m1/s1
• InChIKey: UOVSNFYJYANSNI-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(acetylsulfanyl)-3-phenylpropanoic acid
• IUPAC传统名: (2R)-2-(acetylsulfanyl)-3-phenylpropanoic acid
• 别名: (αR)-α-(Acetylthio)benzenepropanoic Acid; (2R)-2-Acetylthio-3-phenylpropionic Acid; D-2-Thioacetyl-3-phenylpropionic Acid; (R)-2-Acetylthio-3-phenylpropionic Acid; (αS)-α-(Acetylthio)benzenepropanoic Acid; (S)-2-Acetylsulfanyl-3-phenylpropionic Acid; (2S)-2-Acetylthio-3-phenylpropionic Acid; (S)-2-Acetylthio-3-phenylpropionic Acid

登记号

• CAS号: 57359-76-9; 76932-17-7
• PubChem SID: 162253635
• PubChem CID: 9813292

理论计算性质

• Acid pKa: 4.0725627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6289658
• LogD (pH = 7.4): -1.0470654
• Log P: 2.068918
• 摩尔折射率: 59.0536 cm^3
• 极化性: 23.235003 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: N/A; White Solid
• 熔点: 41-43°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A188805

A IMP-1 metallo-β-lactamase inhibitor.

Toronto Research Chemicals - A188810

A IMP-1 metallo-β-lactamase inhibitor.

参考文献

• Greenlee, M.L., et al.: Boorg. Med. Chem. Lett., 9, 17, 2549 (1999)
• Greenlee, M.L., et al.: Boorg. Med. Chem. Lett., 9, 17, 2549 (1999)
• Deaton, D., et al.: Bioorg. Med. Chem. Lett., 18, 732 (1999)