(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid

• ChemBase编号: 8783
• 分子式: C24H16F5NO4
• 平均质量: 477.380156
• 单一同位素质量: 477.0999491
• SMILES: O=C([C@@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H16F5NO4/c25-18-15(19(26)21(28)22(29)20(18)27)9-17(23(31)32)30-24(33)34-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,16-17H,9-10H2,(H,30,33)(H,31,32)/t17-/m1/s1
• InChIKey: DLOGILOIJKBYKA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid
• 别名: FMOC-D-Pentafluorophenylalanine; (2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid; D-Pentafluorophenylalanine, N-FMOC protected; (2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid; L-Pentafluorophenylalanine, N-FMOC protected

登记号

• CAS号: 198545-85-6; 205526-32-5
• MDL号: MFCD00270612; MFCD00672558
• PubChem SID: 160972090
• PubChem CID: 2775976

理论计算性质

• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 3.1044238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.048623
• LogD (pH = 7.4): 1.954287
• Log P: 5.415153
• 摩尔折射率: 110.2781 cm^3
• 极化性: 42.18892 Å^3

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold
• TSCA收录: false