N-Acetyl-alpha-aspartylglutamic acid - ≥97% , CAS No.5255

CAS: 5255 Cat. No.: N1026234 Molecular Weight: 304.250

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• IUPAC Name: 2-[(2-acetamido-3-carboxypropanoyl)amino]pentanedioic acid
• InChIKey: OPVPGKGADVGKTG-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)
• Molecular Weight: 304.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Glutamic acid and derivatives Aspartic acid and derivatives N-acyl-alpha amino acids Alpha amino acid amides Tricarboxylic acids and derivatives N-acyl amines Acetamides Secondary carboxylic acid amides Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Glutamic acid or derivatives - Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

• Molecular Weight: 304.250 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 304.091 Da
• Monoisotopic Mass: 304.091 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1