3-amino-3-methyl-1-butanesulfonic acid | 906074-55-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 3-amino-3-methyl-1-butanesulfonic acid
• 英文别名: 3,3-dimethylhomotaurine；3-Azaniumyl-3-methylbutane-1-sulfonate
• CAS: 906074-55-3
• 化学式: C₅H₁₃NO₃S
• 分子量: 167.229
• InChiKey: BUDSAHPTPHGKAY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.1
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  88.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-amino-3-methyl-1-butanesulfonic acid 在 次氯酸 作用下， 以 水 为溶剂， 反应 1.0h， 生成 N,N-dichloro-3,3-dimethylhomotaurine
  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：

  在 10% Pd on charcoal 、 氢气 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 3-amino-3-methyl-1-butanesulfonic 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