benzyl N-[2-(ethylamino)-2-oxoethyl]carbamate | 21855-73-2

• 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: benzyl N-[2-(ethylamino)-2-oxoethyl]carbamate
• 英文别名: N-benzyloxycarbonyl-glycine ethylamide；ZGlyNHEt；Benzyloxycarbonyl-glycin-ethylamid；Cbo-Gly-NH-Et；Benzyl (2-(ethylamino)-2-oxoethyl)carbamate
• CAS: 21855-73-2
• 化学式: C₁₂H₁₆N₂O₃
• mdl: MFCD00820060
• 分子量: 236.271
• InChiKey: UGAMNTGMICNTPS-UHFFFAOYSA-N

物化性质

• 熔点：
  100-101 °C
• 沸点：
  466.0±38.0 °C(Predicted)
• 密度：
  1.144±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  67.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2924299090

SDS

MSDS英文版

反应信息

• 作为反应物：
  描述：

  benzyl N-[2-(ethylamino)-2-oxoethyl]carbamate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 反应 144.0h， 以64.4 g的产率得到2-amino-N-ethyl-acetamide
  参考文献：
  名称：

  JP5874871

  摘要：

  公开号：
• 作为产物：
  描述：

  N-苄氧羰基甘氨酸 以 水 、 乙酸乙酯 为溶剂， 反应 24.0h， 生成 benzyl N-[2-(ethylamino)-2-oxoethyl]carbamate
  参考文献：
  名称：

  过渡金属离子和酰胺。八。通过电位滴定法或分光光度滴定法区分Cu 2+与N， N'-二甘氨酰1，2-乙二胺，N，N'-二甘氨酰-1、3-丙二胺和甘氨酸乙酰胺络合的不同模型†

  摘要：

  Cue 2+与1、8-二氨基-3、6-二氮杂2、7-辛二酮（N，N'-二甘氨基-1、2-乙二胺，DED）和1,9-二氨基-3的络合，通过电位滴定法和分光光度滴定法研究了7-diaza-2，8nonanedioneone（N， N'-diglycyl-1，3-propanediamine，DPD）。在两个配体L下，与Cue 2+的络合导致与CuLH 3+，CuL 2 +，CuLH -2和二聚体Cu 2 L络合物的相对复杂的平衡。与DED，另一种二聚体Cu 2 L 2另外形成H 1。分光光度法和电位滴定法的独立数值处理用于获得令人满意的络合模型并测试这两种方法的相对区分能力。甘氨酸乙酰胺（GEA）的滴定用作附加测试以及DED和DPD的模型。结果表明，在每种情况下，只要在数值处理中使用了最佳的数学算法，分光光度滴定法都可得到相似的重现性，并具有等于或优于电位滴定法的鉴别能力。

  DOI：

  10.1002/hlca.19820650106

文献信息

• [EN] TARGETED NUCLEIC ACID CONJUGATE COMPOSITIONS<br/>[FR] COMPOSITIONS DE CONJUGUÉS D'ACIDES NUCLÉIQUES CIBLÉS
  申请人：PROTIVA BIOTHERAPEUTICS INC

  公开号：WO2017177326A1

  公开（公告）日：2017-10-19

  The invention provides conjugates that comprise a targeting moiety, a nucleic acid, and optional linking groups as well as synthetic intermediates and synthetic methods useful for preparing the conjugates. The conjugates are useful to target therapeutic nucleic acids to the liver and to treat liver diseases including hepatitis (e.g. hepatitis B and hepatitis D).

  这项发明提供了包括靶向基团、核酸和可选连接基团的共轭物，以及用于制备这些共轭物的合成中间体和合成方法。这些共轭物可用于将治疗性核酸靶向肝脏，并用于治疗包括肝炎（如乙型肝炎和丙型肝炎）在内的肝脏疾病。
• C-4''-SUBSTITUTED MACROLIDE COMPOUND
  申请人：Taisho Pharmaceutical Co., Ltd.

  公开号：EP3192798A1

  公开（公告）日：2017-07-19

  A useful novel compound that shows superior antibacterial activity also against erythromycin resistant bacteria, for example, resistant pneumococci, streptococci, mycoplasmas, and the like, against which sufficient antibacterial activity cannot be obtained with conventional macrolide antibiotics, or a pharmaceutically acceptable salt thereof, or a hydrate or a solvate thereof.

  一种有用的新型化合物，它对红霉素耐药菌（例如耐药肺炎球菌、链球菌、支原体等）也具有卓越的抗菌活性，而传统的大环内酯类抗生素无法对这些细菌产生足够的抗菌活性，该化合物或其药学上可接受的盐，或其水合物或溶液。
• 2-Alkynyl-8-aryladenines possessing an amide moiety: their synthesis and structure–activity relationships of effects on hepatic glucose production induced via agonism of the A2B adenosine receptor
  作者：Hitoshi Harada、Osamu Asano、Tsutomu Kawata、Takashi Inoue、Tatsuo Horizoe、Nobuyuki Yasuda、Kaya Nagata、Manabu Murakami、Junsaku Nagaoka、Seiichi Kobayashi

  DOI：10.1016/s0968-0896(01)00201-2

  日期：2001.10

  A series of 2-alkynyl-8-aryladenine derivatives bearing an amide moiety at the 9-position of adenine was synthesized. These analogues were evaluated for inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes. The in-primary benzamide derivative 15f was the most potent compound (IC50 = 0.017 PM), being 15-fold more active than the corresponding 9-methyl derivative (1). Compound 15f showed 72- and 5.2-fold selectivity for human A(2B) receptor versus human A(1) and A(2A) receptors, respectively. Structure-activity relationship (SAR) studies of the synthesized compounds indicated that a three-carbon linker, fixed in the form of a benzene ring, between the adenine core and the amide moiety is important for both A(2B) antagonistic activity and selectivity, The IC50 values in rat hepatocyte glucose assay correlated well with the IC50 values in cAMP assay using Chinese hamster ovary cells stably transfected with human A(2B) receptors (r(2) = 0.94). The A(1) and A(2A) affinities showed no correlation with the potency to inhibit NECA-induced glucose production. These results strongly support our previous conclusion that adenosine agonist-induced hepatic glucose production in rat hepatocytes is mediated through the A(2B) receptor. (C) 2001 Elsevier Science Ltd. All rights reserved.
• Application of Predictive QSAR Models to Database Mining:  Identification and Experimental Validation of Novel Anticonvulsant Compounds
  作者：Min Shen、Cécile Béguin、Alexander Golbraikh、James P. Stables、Harold Kohn、Alexander Tropsha

  DOI：10.1021/jm030584q

  日期：2004.4.1

  We have developed a drug discovery strategy that employs variable selection quantitative structure-activity relationship (QSAR) models for chemical database mining. The approach starts with the development of rigorously validated QSAR models obtained with the variable selection k nearest neighbor (kNN) method (or, in principle, with any other robust model-building technique). Model validation. is based on several statistical criteria, including the randomization of the target property (Y-randomization), independent assessment of the training set model's predictive power using external test sets, and the establishment of the model's applicability domain. All successful models are employed in database mining concurrently; in each case, only variables selected as a result of model building (termed descriptor pharmacophore) are used in chemical similarity searches comparing active compounds of the training set (queries) with those in chemical databases. Specific biological activity (characteristic of the training set compounds) of external database entries found to be within a predefined similarity threshold of the training set molecules is predicted on the basis of the validated QSAR models using the applicability domain criteria. Compounds judged to have high predicted activities by all or the majority of all models are considered as consensus hits. We report on the application of this computational strategy for the first time for the discovery of anticonvulsant agents in the Maybridge and National Cancer Institute (NCI) databases containing ca. 250 000 compounds combined. Forty-eight anticonvulsant agents of the functionalized amino acid (FAA) series were used to build kNN variable selection QSAR models. The 10 best models were applied to mining chemical databases, and 22 compounds were selected as consensus hits. Nine compounds were synthesized and tested at the NIH Epilepsy Branch, Rockville, MD using the same biological test that was employed to assess the anticonvulsant activity of the training set compounds; of these nine, four were exact database hits and five were derived from the hits by minor chemical modifications. Seven of these nine compounds were confirmed to be active, indicating an exceptionally high hit rate. The approach described in this report can be used as a general rational drug discovery tool.
• Peptide synthesis with benzo- and naphthosultones
  作者：Francine Acher、Michel Wakselman

  DOI：10.1021/jo00196a006

  日期：1984.11