propyl 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate , CAS No.1555504

CAS: 1555504 Cat. No.: P973869 Molecular Weight: 242.230

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCOC(=O)CCNC1=NNC(=O)NC1=O
• IUPAC Name: propyl 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
• InChIKey: VCZQWSADHCHDGO-UHFFFAOYSA-N
• INCHI: 1S/C9H14N4O4/c1-2-5-17-6(14)3-4-10-7-8(15)11-9(16)13-12-7/h2-5H2,1H3,(H,10,12)(H2,11,13,15,16)
• Molecular Weight: 242.230

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 Beta 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Secondary alkylarylamines Aminotriazines Imidolactams 1,2,4-triazines Heteroaromatic compounds Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Aminotriazine - Secondary aliphatic/aromatic amine - Triazine - 1,2,4-triazine - Imidolactam - Heteroaromatic compound - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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

• Molecular Weight: 242.230 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 242.102 Da
• Monoisotopic Mass: 242.102 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 353.000
• 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