(2S)-3-(benzyloxy)-2-{[2-(1,4,8,11-tetrazacyclotetradecan-1-yl)acetyl]amino}propionic acid | 1035594-29-6

• 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: (2S)-3-(benzyloxy)-2-{[2-(1,4,8,11-tetrazacyclotetradecan-1-yl)acetyl]amino}propionic acid
• 英文别名: (2S)-3-phenylmethoxy-2-[[2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl]amino]propanoic acid
• CAS: 1035594-29-6
• 化学式: C₂₂H₃₇N₅O₄
• 分子量: 435.567
• InChiKey: XMRGCTVLAMYTQZ-FQEVSTJZSA-N

物化性质

• 沸点：
  676.8±55.0 °C(Predicted)
• 密度：
  1.091±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.5
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  115
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  甲醇 、 (2S)-3-(benzyloxy)-2-{[2-(1,4,8,11-tetrazacyclotetradecan-1-yl)acetyl]amino}propionic acid 在 硫酸 作用下， 反应 10.0h， 生成 methyl (2S)-3-(benzyloxy)-2-{[2-(1,4,8,11-tetrazacyclotetradecan-1-yl)acetyl]amino}propionate
  参考文献：
  名称：

  Synthesis and DNA binding ability of cyclam–amino acid conjugates

  摘要：

  N-Substituted cyclam-amino acid conjugates have been synthesised both in solution and on the solid phase. The DNA binding affinity of these species has been studied: the nature of the amino acid strongly influences the change in melting temperature suggesting that simple cyclam-peptide conjugates could interact with DNA in a highly selective manner. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.045
• 作为产物：
  描述：

  (4,8,11-tris(tert-butyloxycarbamoyl)-1,4,8,11-tetraazacyclotetradec-1-yl)-acetic acid 、 alkaline earth salt of/the/ methylsulfuric acid 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以84%的产率得到(2S)-3-(benzyloxy)-2-{[2-(1,4,8,11-tetrazacyclotetradecan-1-yl)acetyl]amino}propionic acid
  参考文献：
  名称：

  Synthesis and DNA binding ability of cyclam–amino acid conjugates

  摘要：

  N-Substituted cyclam-amino acid conjugates have been synthesised both in solution and on the solid phase. The DNA binding affinity of these species has been studied: the nature of the amino acid strongly influences the change in melting temperature suggesting that simple cyclam-peptide conjugates could interact with DNA in a highly selective manner. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.045

文献信息

• Synthesis and DNA binding ability of cyclam–amino acid conjugates
  作者：A. Venkata Ramana、Michael Watkinson、Matthew H. Todd

  DOI：10.1016/j.bmcl.2008.03.045

  日期：2008.5

  N-Substituted cyclam-amino acid conjugates have been synthesised both in solution and on the solid phase. The DNA binding affinity of these species has been studied: the nature of the amino acid strongly influences the change in melting temperature suggesting that simple cyclam-peptide conjugates could interact with DNA in a highly selective manner. (C) 2008 Elsevier Ltd. All rights reserved.