methyl 4-[5-[[[(2S)-6-isothiocyanato-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]pyridin-2-yl]oxybenzoate | 288588-49-8

• 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: methyl 4-[5-[[[(2S)-6-isothiocyanato-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]pyridin-2-yl]oxybenzoate
• CAS: 288588-49-8
• 化学式: C₂₆H₃₂N₄O₆S
• 分子量: 528.629
• InChiKey: JBYLQCGJWKEAMA-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  37
• 可旋转键数：
  15
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  160
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  methyl 4-[5-[[[(2S)-6-isothiocyanato-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]pyridin-2-yl]oxybenzoate 在 4-二甲氨基吡啶 、 lithium hydroxide 、 水 、 potassium carbonate 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 氯仿 、 水 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  New macrobicyclic receptors for amino acids

  摘要：

  Two new receptors, 9 and 13, have been prepared, utilising a pyridyl aryl ether unit in the rim of the macrobicyclic structure, and the crystal structures for both of these receptors are reported. The presence of the pyridyl unit provides additional hydrogen bonding functionality in comparison to earlier structures of this type, and 9 is an effective receptor for N-acetyl L-asparagine carboxylate in CH2Cl2. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00488-3
• 作为产物：
  描述：

  Methyl 4-(5-cyanopyridin-2-yl)oxybenzoate 在 palladium on activated charcoal 氨 、 氢气 、 potassium carbonate 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 生成 methyl 4-[5-[[[(2S)-6-isothiocyanato-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]pyridin-2-yl]oxybenzoate
  参考文献：
  名称：

  New macrobicyclic receptors for amino acids

  摘要：

  Two new receptors, 9 and 13, have been prepared, utilising a pyridyl aryl ether unit in the rim of the macrobicyclic structure, and the crystal structures for both of these receptors are reported. The presence of the pyridyl unit provides additional hydrogen bonding functionality in comparison to earlier structures of this type, and 9 is an effective receptor for N-acetyl L-asparagine carboxylate in CH2Cl2. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00488-3

文献信息

• New macrobicyclic receptors for amino acids
  作者：Valerie Jullian、Emma Shepherd、Thomas Gelbrich、Michael B Hursthouse、Jeremy D Kilburn

  DOI：10.1016/s0040-4039(00)00488-3

  日期：2000.5

  Two new receptors, 9 and 13, have been prepared, utilising a pyridyl aryl ether unit in the rim of the macrobicyclic structure, and the crystal structures for both of these receptors are reported. The presence of the pyridyl unit provides additional hydrogen bonding functionality in comparison to earlier structures of this type, and 9 is an effective receptor for N-acetyl L-asparagine carboxylate in CH2Cl2. (C) 2000 Elsevier Science Ltd. All rights reserved.