3-[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]propanoic acid , CAS No.16296-42-7

CAS: 16296-42-7 Cat. No.: D1283954 Molecular Weight: 227.17 EC Number: 863-881-8

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
• IUPAC Name: 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
• InChIKey: HLVBXSGXJVQJGW-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
• Molecular Weight: 227.17

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: Pyrimidinecarboxylic acids and derivatives 2-heteroaryl carboxamides Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Lactams Ureas Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Pyrimidone - Hydropyrimidine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Urea - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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: 227.170 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 227.054 Da
• Monoisotopic Mass: 227.054 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 387.000
• 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