(2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate | 1225273-75-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate
• CAS: 1225273-75-5
• 化学式: C₃₉H₅₃F₅N₄O₁₇
• 分子量: 944.858
• InChiKey: MUQPVUNHMJDCKB-ZOKCTWNUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  65
• 可旋转键数：
  20
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  244
• 氢给体数：
  4
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate;2,2,2-trifluoroacetic acid
  参考文献：
  名称：

  Self-Assembling Cyclic Tetrapeptide from Alternating C-Linked Carbo-β-amino Acid [(S)-β-Caa] and α-Aminoxy Acid [(R)-Ama]: A Selective Chloride Ion Receptor

  摘要：

  A cyclic tetrapeptide is prepared from alternating (S)-beta-Caa (C-linked carbo-beta-amino acid) and (R)-Ama (alpha-aminoxy acid). Extensive NMR (in CDCl(3) solution) and mass spectral (MS) studies show its halide binding capacity, with a special affinity to the chloride ion. At higher concentration it was found to form molecular aggregates its evidenced from transmission electron microscopic and atomic force microscopic analysis, confirming the formation of nanorods.

  DOI：

  10.1021/jo901923q
• 作为产物：
  描述：

  五氟苯酚 、 (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoic acid 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 (2,3,4,5,6-pentafluorophenyl) (2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2R)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxypropanoyl]amino]propanoyl]amino]oxypropanoate
  参考文献：
  名称：

  Self-Assembling Cyclic Tetrapeptide from Alternating C-Linked Carbo-β-amino Acid [(S)-β-Caa] and α-Aminoxy Acid [(R)-Ama]: A Selective Chloride Ion Receptor

  摘要：

  A cyclic tetrapeptide is prepared from alternating (S)-beta-Caa (C-linked carbo-beta-amino acid) and (R)-Ama (alpha-aminoxy acid). Extensive NMR (in CDCl(3) solution) and mass spectral (MS) studies show its halide binding capacity, with a special affinity to the chloride ion. At higher concentration it was found to form molecular aggregates its evidenced from transmission electron microscopic and atomic force microscopic analysis, confirming the formation of nanorods.

  DOI：

  10.1021/jo901923q

文献信息

• Self-Assembling Cyclic Tetrapeptide from Alternating C-Linked Carbo-β-amino Acid [(<i>S</i>)-β-Caa] and α-Aminoxy Acid [(<i>R</i>)-Ama]: A Selective Chloride Ion Receptor
  作者：Gangavaram V. M. Sharma、Vennampalli Manohar、Samit Kumar Dutta、Bojja Sridhar、Venna Ramesh、Ragampeta Srinivas、Ajit C. Kunwar

  DOI：10.1021/jo901923q

  日期：2010.2.19

  A cyclic tetrapeptide is prepared from alternating (S)-beta-Caa (C-linked carbo-beta-amino acid) and (R)-Ama (alpha-aminoxy acid). Extensive NMR (in CDCl(3) solution) and mass spectral (MS) studies show its halide binding capacity, with a special affinity to the chloride ion. At higher concentration it was found to form molecular aggregates its evidenced from transmission electron microscopic and atomic force microscopic analysis, confirming the formation of nanorods.