Diethyl 2-Acetamido-2-[2-(4-octylphenylethyl)malonate - ≥98% , CAS No.162358-08-9

CAS: 162358-08-9 Cat. No.: D333137 Molecular Weight: 433.59 EC Number: 800-060-5

GRADE & PURITY ≥98%

Synonyms

Diethyl 2-(Acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate | AKOS016003754 | EX-A1405 | diethyl 2-acetamido-2-(4-octylphenethyl)malonate; Fingolimod Impurity 3 | 2-(acetylamino)-2-[2(4-octylphenyl)ethyl]propanedioic acid diethylester | diethyl 2-acetam

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Diethyl 2-(Acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate | AKOS016003754 | EX-A1405 | diethyl 2-acetamido-2-(4-octylphenethyl)malonate; Fingolimod Impurity 3 | 2-(acetylamino)-2-[2(4-octylphenyl)ethyl]propanedioic acid diethylester | diethyl 2-acetam

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764966
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764966
• Canonical Smiles: CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• IUPAC Name: diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate
• InChIKey: RYOKCHIAMHPMLV-UHFFFAOYSA-N
• INCHI: 1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)
• Isomeric SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• Molecular Weight: 433.59
• Reaxy-Rn: 8516405
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8516405&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Benzene and substituted derivatives Acetamides Secondary carboxylic acid amides Carboxylic acid esters Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Chloroform, Ethyl Acetate and Methanol
• Melt Point(°C): 53-56° C
• Molecular Weight: 433.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 433.283 Da
• Monoisotopic Mass: 433.283 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xingxin Xu, June Qu, Hualiang Huang.  (2023)  Synthesis of a dibenzimidazole compound and its corrosion inhibition behavior on AZ91D Mg alloy in 3.5 wt.% NaCl solution.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2023.136065]

2. Haipeng Luo, Yonghui Lin, Qiuju Tang, Wei Hu, Yaping Wang, Zhentao Lei, Zaizai Tong.  (2019)  Disassembly of Crystalline Platelets of an Amphiphilic Triblock Copolymer Mediated by Varying pH and Organic Diacids.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  220  (15): (1900187).  [PMID:] [10.1002/macp.201900187]

3. Li Duan, Wei-Hong Zhang, Zhan-Hui Zhang, E-Hu Liu, Long Guo.  (2018)  Evaluation of natural deep eutectic solvents for the extraction of bioactive flavone C-glycosides from Flos Trollii.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2018.10.031]

4. De-Chun Zhang, Dou Ma, Xia Li.  (2017)  Multiple modulator-induced syntheses, crystal structures, and luminescent properties on hippuric acid and bovine serum albumin of Ln(III) complexes with 2,2′-oxybis(benzoic acid).  JOURNAL OF COORDINATION CHEMISTRY,      [PMID:] [10.1080/00958972.2017.1381881]