(2，4-dioxo-1，3-diazaspiro[4.4]non-3-yl)acetic acid - ≥95% , CAS No.714-72-7

CAS: 714-72-7 Cat. No.: A709418 Molecular Weight: 212.21 EC Number: 830-497-7 PubChem CID: 4996089

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)O
• IUPAC Name: 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid
• InChIKey: WPJKWNMXALXUTR-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O4/c12-6(13)5-11-7(14)9(10-8(11)15)3-1-2-4-9/h1-5H2,(H,10,15)(H,12,13)
• Isomeric SMILES: C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)O
• PubChem CID: 4996089
• Molecular Weight: 212.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Hydantoins Alpha amino acids and derivatives N-acyl ureas Dicarboximides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Hydantoin - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Imidazolidinone - Dicarboximide - Imidazolidine - Carbonic acid derivative - Urea - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 212.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.08 Da
• Monoisotopic Mass: 212.08 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 333.000
• 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