(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid

• ChemBase编号: 162580
• 分子式: C13H25NO5S
• 平均质量: 307.4063
• 单一同位素质量: 307.14534391
• SMILES: OCCC(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)(C)C
• Canonical SMILES: OCCC(SC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C13H25NO5S/c1-12(2,3)19-11(18)14-9(10(16)17)8-20-13(4,5)6-7-15/h9,15H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9-/m0/s1
• InChIKey: ZCRDNPCXPITQHX-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
• 别名: N-[(1,1-Dimethylethoxy)carbonyl]-S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine; N-Boc-L-felinine

登记号

• CAS号: 879207-98-4
• PubChem SID: 162256715
• PubChem CID: 15407471

理论计算性质

• Acid pKa: 4.0717626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.33609453
• LogD (pH = 7.4): -2.0118515
• Log P: 1.1046227
• 摩尔折射率: 78.1099 cm^3
• 极化性: 30.85805 Å^3
• 极化表面积: 95.86 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: Acetonitrile; Chloroform; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B655875

An intermediate for the synthesis of Felinine.

参考文献

• Mattina, M., et al.: J. Chem. Ecol. 17, 451 (1991)
• Hendriks, W., et al.: Bioorg. Chem., 23, 89 (1991)
• Rutherfurd, K., et al.: J. Biol. Chem. 277,114 (2002)