methyl (2S,5S,8S)-2-allyl-5-(4-aminobutyl)-8-(4-[9-anthracenyl]benzyl)-3,6,9-triaza-5-butylamino-4,7,10-trioxoundecanoate hydrochloride | 900521-69-9

• 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 (2S,5S,8S)-2-allyl-5-(4-aminobutyl)-8-(4-[9-anthracenyl]benzyl)-3,6,9-triaza-5-butylamino-4,7,10-trioxoundecanoate hydrochloride
• 英文别名: methyl (2S,5S,8S)-2-allyl-5-(4-aminobutyl)-8-(4-[9-anthracenyl]benzyl)-3,6,9-triaza-4,7,10-trioxoundecanoate；[(5S)-5-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]amino]-6-oxohexyl]azanium;chloride
• CAS: 900521-69-9
• 化学式: C₃₇H₄₂N₄O₅*ClH
• 分子量: 659.225
• InChiKey: ZGKPRHKNZAFVTO-ZVJUSMSMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.98
• 重原子数：
  47
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  141
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  methyl (2S,5S,8S)-2-allyl-8-(4-[9-anthracenyl]benzyl)-3,6,9-triaza-5-(4-[tert-butoxycarboxamido]butyl)-4,7,10-trioxoundecanoate 在 三氟乙酸 、 盐酸 作用下， 以 二氯甲烷 、 甲醇 、 乙醚 为溶剂， 反应 3.0h， 以61%的产率得到methyl (2S,5S,8S)-2-allyl-5-(4-aminobutyl)-8-(4-[9-anthracenyl]benzyl)-3,6,9-triaza-5-butylamino-4,7,10-trioxoundecanoate hydrochloride
  参考文献：
  名称：

  Synthesis of novel N-protected hydrophobic phenylalanines and their application in potential antibacterials

  摘要：

  An efficient synthesis of two new N-acetyl-4'-arylphenylalanines is described together with their incorporation into a number of cationic peptoid antibacterial agents, one of which had an MIC of 7.8 mu g/mL against Staphylococcus aureus. Crown Copyright (C) 2008 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.07.001

文献信息

• Synthesis of novel N-protected hydrophobic phenylalanines and their application in potential antibacterials
  作者：Timothy P. Boyle、John B. Bremner、Jonathan A. Coates、John Deadman、Paul A. Keller、Stephen G. Pyne、Kittiya Somphol

  DOI：10.1016/j.ejmech.2008.07.001

  日期：2009.3

  An efficient synthesis of two new N-acetyl-4'-arylphenylalanines is described together with their incorporation into a number of cationic peptoid antibacterial agents, one of which had an MIC of 7.8 mu g/mL against Staphylococcus aureus. Crown Copyright (C) 2008 Published by Elsevier Masson SAS. All rights reserved.