N-(4-Aminobenzoyl)-L-glutamic Acid Diethyl Ester - ≥96% , CAS No.13726-52-8

CAS: 13726-52-8 Cat. No.: N159140 Molecular Weight: 322.36

GRADE & PURITY ≥96%

Synonyms

NSC 82885 | EINECS 237-293-1 | L-Glutamic acid, N-(4-aminobenzoyl)-, diethyl ester | diethyl (4-aminobenzoyl)-L-glutamate | AKOS015838775 | Diethyl N-(4-aminobenzoyl)-L-glutamate | DTXSID70160125 | diethyl (2S)-2-[(4-aminobenzoyl)amino]pentanedioate | Die

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 82885 | EINECS 237-293-1 | L-Glutamic acid, N-(4-aminobenzoyl)-, diethyl ester | diethyl (4-aminobenzoyl)-L-glutamate | AKOS015838775 | Diethyl N-(4-aminobenzoyl)-L-glutamate | DTXSID70160125 | diethyl (2S)-2-[(4-aminobenzoyl)amino]pentanedioate | Die

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488184748
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184748
• Canonical Smiles: CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)N
• IUPAC Name: diethyl (2S)-2-[(4-aminobenzoyl)amino]pentanedioate
• InChIKey: RJXFBLRRPYBPTM-ZDUSSCGKSA-N
• INCHI: 1S/C16H22N2O5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10,17H2,1-2H3,(H,18,20)/t13-/m0/s1
• Isomeric SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)N
• Molecular Weight: 322.36
• Reaxy-Rn: 1226353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1226353&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 Glutamic acid 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: Glutamic acid and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives Alpha amino acid esters Aminobenzamides Benzoyl derivatives Aniline and substituted anilines Fatty acid esters Dicarboxylic acids and derivatives Secondary carboxylic acid amides Carboxylic acid esters Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Glutamic acid or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Fatty acid ester - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Primary amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Amine - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 322.360 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 322.153 Da
• Monoisotopic Mass: 322.153 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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