N-Benzyl-3-methoxy-2-propionylamino-propionamide | 444342-63-6

• 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-Benzyl-3-methoxy-2-propionylamino-propionamide
• 英文别名: N-benzyl-3-methoxy-2-(propanoylamino)propanamide
• CAS: 444342-63-6
• 化学式: C₁₄H₂₀N₂O₃
• 分子量: 264.324
• InChiKey: IUPMANYFQVBFSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  67.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  丙酰氯 、 N-苄基-2-氨基-3-甲氧基丙酰胺 在 TEA 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 以71%的产率得到N-Benzyl-3-methoxy-2-propionylamino-propionamide
  参考文献：
  名称：

  Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

  摘要：

  We report the development of rigorously validated quantitative structure-activity relationship models for 48 chemically diverse functionalized amino acids with anticonvulsant activity. Two variable selection approaches, simulated annealing partial least squares (SAPLS) and k nearest neighbor (kNN), were employed. Both methods utilize multiple descriptors such as molecular connectivity indices or atom pair descriptors, which are derived from two-dimensional molecular topology. QSAR models with high internal accuracy were generated, with leave-one-out cross-validated R(2)(q(2)), values ranging between 0.6 and 0.8. The q(2) values for the actual dataset were significantly higher than those obtained for the same dataset with randomly shuffled. activity values, indicating that models were statistically significant. The original dataset was further divided into several training and test sets, with highly predictive models providing q(2) values greater than 0.5 for the training sets and R(2) values greater than 2 values greater than 0.5 for the training se 0.6. for the test sets. These models were capable of predicting with reasonable accuracy the activity of 13 novel compounds not included in the original dataset. The successful development of highly predictive QSAR models affords further design and discovery of novel anticonvulsant agents.

  DOI：

  10.1021/jm010488u

文献信息

• Lacosamide detection assay
  申请人：UCB Pharma GmbH

  公开号：EP2378291A1

  公开（公告）日：2011-10-19

  The present application relates to a method of determining the anticonvulsant drug lacosamide in a body fluid sample, particularly in plasma, serum or saliva using a HPLC-UV method, and a lacosamide analogue as a standard. The present application also relates to a new method of determining the lacosamide content in a mammals body by measuring the lacosamide concentration or amount in the saliva.

  本申请涉及一种用高效液相色谱-紫外法测定体液样品，特别是血浆、血清或唾液中抗惊厥药物拉科酰胺含量的方法，并以拉科酰胺类似物为标准。本申请还涉及一种通过测量唾液中的拉科酰胺浓度或含量来确定哺乳动物体内拉科酰胺含量的新方法。
• [EN] LACOSAMIDE DETECTION ASSAY<br/>[FR] TEST DE DÉTECTION DU LACOSAMIDE
  申请人：UCB PHARMA GMBH

  公开号：WO2011128079A2

  公开（公告）日：2011-10-20

  The present application relates to a method of determining the anticonvulsant drug lacosamide in a body fluid sample, particularly in plasma, serum or saliva using a HPLC-UV method, and a lacosamide analogue as a standard. The present application also relates to a new method of determining the lacosamide content in a mammals body by measuring the lacosamide concentration or amount in the saliva.
• [EN] PROCESS FOR PREPARATION OF 2-ACETAMIDO-N-BENZYL-3-METHOXYPROPIONAMIDE<br/>[FR] PROCÉDÉ DE PRÉPARATION DE 2-ACÉTAMIDO-N-BENZYL-3-MÉTHOXYPROPIONAMIDE
  申请人：GLENMARK GENERICS LTD

  公开号：WO2013072933A2

  公开（公告）日：2013-05-23

  The present invention relates to a process for preparation and purification of 2-acetamido-N-benzyl-3-methoxypropionamide or enantiomer thereof.