2-[1-(2-Methoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid , CAS No.1033600-22-4

CAS: 1033600-22-4 Cat. No.: M1349686 Molecular Weight: 278.31 PubChem CID: 2997240

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1CN2CCNC(=O)C2CC(=O)O
• IUPAC Name: 2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
• InChIKey: XACYTACCRYOQML-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O4/c1-20-12-5-3-2-4-10(12)9-16-7-6-15-14(19)11(16)8-13(17)18/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
• Isomeric SMILES: COC1=CC=CC=C1CN2CCNC(=O)C2CC(=O)O
• PubChem CID: 2997240
• Molecular Weight: 278.31

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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: Phenylmethylamines Phenoxy compounds Anisoles Methoxybenzenes Benzylamines Alkyl aryl ethers N-alkylpiperazines Aralkylamines Trialkylamines Secondary carboxylic acid amides Amino acids Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Alkyl aryl ether - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - 1,4-diazinane - Piperazine - Carboxamide group - Lactam - Amino acid - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 278.300 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 278.127 Da
• Monoisotopic Mass: 278.127 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• 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