prop-2-en-1-yl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate

• ChemBase编号: 169340
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: [C@@H]([C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OCC=C)(O)C
• Canonical SMILES: C=CCOC(=O)[C@H]([C@H](O)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO5/c1-3-12-27-21(25)20(14(2)24)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h3-11,14,19-20,24H,1,12-13H2,2H3,(H,23,26)/t14-,20+/m1/s1
• InChIKey: GLXCMMPBFKKXPV-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate
• IUPAC传统名: prop-2-en-1-yl (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoate
• 别名: N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-threonine 2-Propen-1-yl Ester; N-(9-Fluorenylmethoxycarbonyl)threonine Allyl Ester; N-Fmoc-L-threonine Allyl Ester

登记号

• CAS号: 136523-92-7
• PubChem SID: 162263472
• PubChem CID: 11474494

理论计算性质

• Acid pKa: 13.3052225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.292126
• LogD (pH = 7.4): 3.2921255
• Log P: 3.292126
• 摩尔折射率: 104.4714 cm^3
• 极化性: 41.993553 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F676000

Threonine derivative.

参考文献

• Maemura, M., et al.: Biosci. Biotechnol .Biochem., 69, 1575 (2005)