S-3-((2-(benzyloxycarbonylamino)-2-methylpropyl)(methyl)amino)-3-oxopropyl ethanethioate | 1037832-88-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: S-3-((2-(benzyloxycarbonylamino)-2-methylpropyl)(methyl)amino)-3-oxopropyl ethanethioate
• 英文别名: S-[3-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propyl]amino]-3-oxopropyl] ethanethioate
• CAS: 1037832-88-4
• 化学式: C₁₈H₂₆N₂O₄S
• 分子量: 366.481
• InChiKey: RJRSWJRJBUDTDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  S-3-((2-(benzyloxycarbonylamino)-2-methylpropyl)(methyl)amino)-3-oxopropyl ethanethioate 在 甲酸 、 双氧水 作用下， 以 水 为溶剂， 反应 16.0h， 生成 3-((2-(benzyloxycarbonylamino)-2-methylpropyl)(methyl)amino)-3-oxopropane-1-sulfonic acid
  参考文献：
  名称：

  N,N-Dichloroaminosulfonic acids as novel topical antimicrobial agents

  摘要：

  2-Dichloroamino-2-methyl-propane-1-sulfonic acid sodium salt (2a), a stable derivative of endogenous N,N-dichlorotaurine (1), has been identified and is under development as a topical antimicrobial agent. Structure-activity relationships of analogs were explored to achieve optimal antimicrobial activity with minimal mammalian toxicity while maintaining the desired stability. All the analogs synthesized showed antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans in the range of 1-128 mu g/mL and cytotoxicity against mammalian L929 cells in the range 80-1900 mu g/mL. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.114
• 作为产物：
  描述：

  benzyl N-(1-formamido-2-methylpropan-2-yl)carbamate 在 dimethyl sulfide borane 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 为溶剂， 反应 3.33h， 生成 S-3-((2-(benzyloxycarbonylamino)-2-methylpropyl)(methyl)amino)-3-oxopropyl ethanethioate
  参考文献：
  名称：

  WO2008/83347

  摘要：

  公开号：

文献信息

• N-HALOGENATED AMINO COMPOUNDS AND DERIVATIVES
  申请人：NovaBay Pharmaceuticals, Inc.

  公开号：EP2120965B1

  公开（公告）日：2014-11-05
• US8415497B2
  申请人：——

  公开号：US8415497B2

  公开（公告）日：2013-04-09
• WO2008/83347
  申请人：——

  公开号：——

  公开（公告）日：——
• N,N-Dichloroaminosulfonic acids as novel topical antimicrobial agents
  作者：Eddy Low、Satheesh Nair、Timothy Shiau、Barbara Belisle、Dmitri Debabov、Chris Celeri、Meghan Zuck、Ron Najafi、Nafsika Georgopapadakou、Rakesh Jain

  DOI：10.1016/j.bmcl.2008.10.114

  日期：2009.1

  2-Dichloroamino-2-methyl-propane-1-sulfonic acid sodium salt (2a), a stable derivative of endogenous N,N-dichlorotaurine (1), has been identified and is under development as a topical antimicrobial agent. Structure-activity relationships of analogs were explored to achieve optimal antimicrobial activity with minimal mammalian toxicity while maintaining the desired stability. All the analogs synthesized showed antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans in the range of 1-128 mu g/mL and cytotoxicity against mammalian L929 cells in the range 80-1900 mu g/mL. (C) 2008 Elsevier Ltd. All rights reserved.