[1-(4-Methylbenzyl)-3-oxo-2-piperazinyl]acetic acid , CAS No.1039559-08-4

CAS: 1039559-08-4 Cat. No.: M1062210 Peso molecular: 262.31 PubChem CID: 2996975

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)CN2CCNC(=O)C2CC(=O)O
• IUPAC Name: 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
• InChIKey: JFUFURNMLIXMKG-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O3/c1-10-2-4-11(5-3-10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
• Isómeros SMILES: CC1=CC=C(C=C1)CN2CCNC(=O)C2CC(=O)O
• PubChem CID: 2996975
• Peso molecular: 262.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Phenylmethylamines Benzylamines Toluenes Aralkylamines N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Amino acids Lactams Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Benzylamine - Phenylmethylamine - Toluene - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Carboxamide group - Lactam - Amino acid - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Peso molecular: 262.300 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.132 Da
• Monoisotopic Mass: 262.132 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 338.000
• 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