[2-(3,5-Dioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-ylamino)-acetylamino]-acetic acid , CAS No.333432-84-1

CAS: 333432-84-1 Cat. No.: D959189 Peso molecular: 243.180

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C(C(=O)NCC(=O)O)NC1=NNC(=O)NC1=O
• IUPAC Name: 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid
• InChIKey: SYOWHTRETFMRLX-UHFFFAOYSA-N
• INCHI: 1S/C7H9N5O5/c13-3(8-2-4(14)15)1-9-5-6(16)10-7(17)12-11-5/h1-2H2,(H,8,13)(H,9,11)(H,14,15)(H2,10,12,16,17)
• Peso molecular: 243.180

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-alpha amino acids Alpha amino acid amides Aminotriazines Imidolactams 1,2,4-triazines Heteroaromatic compounds Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - 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 - Aminotriazine - 1,2,4-triazine - Imidolactam - Triazine - Heteroaromatic compound - Lactam - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 243.180 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 243.06 Da
• Monoisotopic Mass: 243.06 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 403.000
• 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