tri(tert-butyl)-11-(2-[(1S)-1-methyl-2-methoxy-2-oxoethyl]amino-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecane-1,4,8-tricarboxylate | 1035594-13-8

• 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: tri(tert-butyl)-11-(2-[(1S)-1-methyl-2-methoxy-2-oxoethyl]amino-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecane-1,4,8-tricarboxylate
• CAS: 1035594-13-8
• 化学式: C₃₁H₅₇N₅O₉
• 分子量: 643.822
• InChiKey: JMMVDNDVOPSSNO-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.47
• 重原子数：
  45.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  147.26
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  tri(tert-butyl)-11-(2-[(1S)-1-methyl-2-methoxy-2-oxoethyl]amino-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecane-1,4,8-tricarboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以85%的产率得到methyl (2S)-2-{[2-(1,4,8,11-tetraazacyclotetradecan-1-yl)acetyl]amino}propanoate
  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：

  3-酞酰亚胺基丙酸甲酯 、 (4,8,11-tris(tert-butyloxycarbamoyl)-1,4,8,11-tetraazacyclotetradec-1-yl)-acetic acid 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以60%的产率得到tri(tert-butyl)-11-(2-[(1S)-1-methyl-2-methoxy-2-oxoethyl]amino-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecane-1,4,8-tricarboxylate
  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