3-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylamino)-propionic acid , CAS No.848728-92-7

CAS: 848728-92-7 Cat. No.: M1271881 Molecular Weight: 271.27

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(C(=N1)NCCC(=O)O)OC3=CC=CC=C32
• IUPAC Name: 3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
• InChIKey: LIDJSZMSUGLTBT-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O3/c1-8-16-12-9-4-2-3-5-10(9)20-13(12)14(17-8)15-7-6-11(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,15,16,17)
• Molecular Weight: 271.27

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: Benzofurans Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Benzofuran - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Furan - Heteroaromatic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic 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: 271.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 271.096 Da
• Monoisotopic Mass: 271.096 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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