N,N'-diacetyl-β-alethine | 1801-61-2

• 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: N,N'-diacetyl-β-alethine
• 英文别名: bis-{2-[(N-acetyl-β-alanyl)-amino]-ethyl}-disulfide；N,N'-Bis-(N-acetyl-β-alanyl)-cystamin；Bis-{2-[(N-acetyl-β-alanyl)-amino]-aethyl}-disulfid；N,N'-Diacetyl-alethin；3-acetamido-N-[2-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]ethyl]propanamide
• CAS: 1801-61-2
• 化学式: C₁₄H₂₆N₄O₄S₂
• 分子量: 378.517
• InChiKey: KNJHXMDXJJPSGX-UHFFFAOYSA-N

物化性质

• 熔点：
  190 °C
• 沸点：
  816.0±65.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  24
• 可旋转键数：
  13
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  167
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N,N'-diacetyl-β-alethine 在 氢氧化钾 、 sodium hydroxide 、 sodium tetrahydroborate 作用下， 以 乙醚 为溶剂， 反应 13.75h， 生成 2-(S,N-acetyl β-aletheinyl) acetic acid methyl ester
  参考文献：
  名称：

  Regioselective synthesis of inhibitors of histone acetyl transferase covalently linking spermidine to the s-terminus of coenzyme a and fragments.

  摘要：

  The reaction of a bromoacetylthioester BrCH2CO-S-R (R radical in the coenzyme A series) with spermidine (Spd) derivatives is investigated and it is established that the adduct SpdCOCH2-S-R 1 is the product of the reaction. Parallel studies with model compounds show that this is a general reaction of bromoacetylthioesters. The synthesis of analogs of 1 is described and they correspond to inhibitors of the histone acetyltransferase.

  DOI：

  10.1016/s0040-4020(01)80153-8
• 作为产物：
  描述：

  2-<2-Acetamido-ethyl>-2-thiazolin 在 双氧水 作用下， 生成 N,N'-diacetyl-β-alethine
  参考文献：
  名称：

  泛酸及其相关化合物的研究。一，化学研究。（1）。Pantethine的新型合成。

  摘要：

  通过形成噻唑啉衍生物（IV）作为中间体，随后进行水解，建立了一种从3-氨基丙腈（I）合成泛硫乙胺（VIII）的新方法。

  DOI：

  10.1248/cpb.13.180

文献信息

• 754. Coenzyme A. Part IV. Derivatives of 2-acetylthioethylamine as acetylating agents
  作者：J. Baddiley、E. M. Thain

  DOI：10.1039/jr9510003425

  日期：——
• Investigations on Pantothenic Acid and its Related Compounds. I. Chemical Studies. (1). A Novel Synthesis of Pantethine
  作者：Masao Shimizu、Genkichi Ohta、Osamu Nagase、Seizaburo Okada、Yasuhiro Hosokawa

  DOI：10.1248/cpb.13.180

  日期：——

  A novel synthesis of pantethine (VIII) from 3-aminopropionitrile (I) was established through the intermediate formation of thiazoline derivative (IV) followed by hydrolysis thereof.

  通过形成噻唑啉衍生物（IV）作为中间体，随后进行水解，建立了一种从3-氨基丙腈（I）合成泛硫乙胺（VIII）的新方法。
• Regioselective synthesis of inhibitors of histone acetyl transferase covalently linking spermidine to the s-terminus of coenzyme a and fragments.
  作者：Georges Roblot、Renée Wylde、Aimée Martin、Joseph Parello

  DOI：10.1016/s0040-4020(01)80153-8

  日期：1993.1

  The reaction of a bromoacetylthioester BrCH2CO-S-R (R radical in the coenzyme A series) with spermidine (Spd) derivatives is investigated and it is established that the adduct SpdCOCH2-S-R 1 is the product of the reaction. Parallel studies with model compounds show that this is a general reaction of bromoacetylthioesters. The synthesis of analogs of 1 is described and they correspond to inhibitors of the histone acetyltransferase.