(R)-(-)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic Acid - ≥98% , CAS No.63422-71-9

CAS: 63422-71-9 Cat. No.: R160831 Molecular Weight: 319.32 EC Number: 264-133-8 PubChem CID: 2733658

GRADE & PURITY ≥98%

Synonyms

A834367 | (R)-(-)- alpha -[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid | EPCP | SCHEMBL7828421 | (R)-(((4-Ethyl-2,3-dioxopiperazin-1-yl)carbonyl)amino)phenylaceticacid | s10945 | AC-8403 | UNII-YG582EF7NG | AKOS015895713 | MFCD0079

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Product Application:

(R)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid is used in the preparation of cephem derivatives, as antibacterial agents.

Specifications

Synonyms

A834367 | (R)-(-)- alpha -[[(4-Ethyl-2, 3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid | EPCP | SCHEMBL7828421 | (R)-(((4-Ethyl-2, 3-dioxopiperazin-1-yl)carbonyl)amino)phenylaceticacid | s10945 | AC-8403 | UNII-YG582EF7NG | AKOS015895713 | MFCD0079

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761019
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761019
• Canonical Smiles: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)O
• IUPAC Name: (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
• InChIKey: JQEHQELQPPKXRR-LLVKDONJSA-N
• INCHI: 1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1
• Isomeric SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)O
• PubChem CID: 2733658
• Molecular Weight: 319.32
• Reaxy-Rn: 3629459

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 N-carbamoyl-alpha amino acids and derivatives
              • Level8 N-carbamoyl-alpha amino acids

• 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 - N-carbamoyl-alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids
• Alternative Parents: Piperazine carboxamides Dioxopiperazines N-alkylpiperazines N-acyl ureas Benzene and substituted derivatives Tertiary carboxylic acid amides Dicarboximides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid - Piperazine-1-carboxamide - Dioxopiperazine - N-acyl urea - Ureide - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Dicarboximide - Urea - Carboxamide group - Lactam - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
• 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

• Solubility: DMSO (Sparingly), Methanol (Sparingly)
• Specific Rotation[α]: -66° (C=1,MeOH)
• Melt Point(°C): 173 °C(dec.)
• Molecular Weight: 319.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 319.117 Da
• Monoisotopic Mass: 319.117 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 501.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1