2-[(3-Chlorobenzoyl)amino]-4-methylpentanoic acid , CAS No.1215834-07-3

CAS: 1215834-07-3 Cat. No.: C1287024 Molecular Weight: 269.73 PubChem CID: 3561804

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)O)NC(=O)C1=CC(=CC=C1)Cl
• IUPAC Name: 2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid
• InChIKey: LGOVJYSFGRMIAB-UHFFFAOYSA-N
• INCHI: 1S/C13H16ClNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)
• Isomeric SMILES: CC(C)CC(C(=O)O)NC(=O)C1=CC(=CC=C1)Cl
• PubChem CID: 3561804
• Molecular Weight: 269.73

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 Leucine and derivatives

• 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
• Direct Parent: Leucine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Leucine or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl chloride - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 269.720 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 269.082 Da
• Monoisotopic Mass: 269.082 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 307.000
• 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