2-[N-(phosphonomethyl)acetamido]acetic acid - ≥95% , CAS No.129660-96-4

CAS: 129660-96-4 Cat. No.: N1340374 Molecular Weight: 211.11 EC Number: 882-056-3 PubChem CID: 23510850

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N(CC(=O)O)CP(=O)(O)O
• IUPAC Name: 2-[acetyl(phosphonomethyl)amino]acetic acid
• InChIKey: BFECXRMSKVFCNB-UHFFFAOYSA-N
• INCHI: 1S/C5H10NO6P/c1-4(7)6(2-5(8)9)3-13(10,11)12/h2-3H2,1H3,(H,8,9)(H2,10,11,12)
• Isomeric SMILES: CC(=O)N(CC(=O)O)CP(=O)(O)O
• PubChem CID: 23510850
• Molecular Weight: 211.11

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Tertiary carboxylic acid amides Organic phosphonic acids Acetamides Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha-amino acid - Organophosphonic acid - Organophosphonic acid derivative - Acetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organophosphorus compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen 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: 211.110 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 211.025 Da
• Monoisotopic Mass: 211.025 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 258.000
• 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