2-((2-Methoxyphenyl)formamido)-3-methylbutanoic acid - ≥95% , CAS No.1396968-87-8

CAS: 1396968-87-8 Cat. No.: M991282 EC Number: 973-796-9 PubChem CID: 3501228

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=CC=C1OC
• IUPAC Name: 2-[(2-methoxybenzoyl)amino]-3-methylbutanoic acid
• InChIKey: YQZIPACKUSZTAF-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
• Isomeric SMILES: CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1OC
• PubChem CID: 3501228

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 Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid or derivatives - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 251.280 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 251.116 Da
• Monoisotopic Mass: 251.116 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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