N-(2-methyl-3-furoyl)glutamic acid , CAS No.1396963-14-6

CAS: 1396963-14-6 Cat. No.: N971138 PubChem CID: 17174898

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CO1)C(=O)NC(CCC(=O)O)C(=O)O
• IUPAC Name: 2-[(2-methylfuran-3-carbonyl)amino]pentanedioic acid
• InChIKey: MZLVQXFNQJPFNH-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO6/c1-6-7(4-5-18-6)10(15)12-8(11(16)17)2-3-9(13)14/h4-5,8H,2-3H2,1H3,(H,12,15)(H,13,14)(H,16,17)
• Isomeric SMILES: CC1=C(C=CO1)C(=O)NC(CCC(=O)O)C(=O)O
• PubChem CID: 17174898

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 Alpha amino acids and derivatives
            • Level7 Glutamic acid 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 - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: N-acyl-alpha amino acids Furan-3-carboxylic acid and derivatives Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Glutamic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 255.220 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 255.074 Da
• Monoisotopic Mass: 255.074 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1