2-{[4-(Methylsulfanyl)-3-nitrophenyl]formamido}acetic acid - ≥95% , CAS No.851288-54-5

CAS: 851288-54-5 Cat. No.: M1005130 Molecular Weight: 270.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=C(C=C(C=C1)C(=O)NCC(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
• InChIKey: WPXNZLGDXBPJBT-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O5S/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
• Molecular Weight: 270.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids P-sulfanylbenzoic acids and derivatives Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - P-sulfanylbenzoic acid or derivatives - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Alkylarylthioether - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Sulfenyl compound - Thioether - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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: 270.260 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 270.031 Da
• Monoisotopic Mass: 270.031 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 344.000
• 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