2-((4-Chloro-3-nitrophenyl)formamido)-3-methylbutanoic acid - ≥95% , CAS No.1397006-89-1

CAS: 1397006-89-1 Cat. No.: C965877 Molecular Weight: 300.690 EC Number: 965-565-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
• InChIKey: FXYQJFFJQHAXBS-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)
• Molecular Weight: 300.690

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: Valine and derivatives N-acyl-alpha amino acids 4-halobenzoic acids and derivatives Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic zwitterions Organochlorides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Valine or derivatives - Alpha-amino acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - 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: 300.690 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 300.051 Da
• Monoisotopic Mass: 300.051 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 396.000
• 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