(R)-(-)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl) carbonyl]amino]-4-hydroxybenzeneacetic acid - ≥98%(HPLC) , CAS No.62893-24-7

CAS: 62893-24-7 Cat. No.: I133960 Molecular Weight: 335.31 EC Number: 625-629-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL9567734 | (R)-(-)- alpha -[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid (2R)-2-[(4-Ethyl-2,3-dioxopiperazinyl)carbonylamino]-2-(4-hydroxyphenyl)acetic acid | AC-8402 | H10891 | (alphaR)-alpha-[[(4-Ethyl-2,3-dioxo-1-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL9567734 | (R)-(-)- alpha -[[(4-Ethyl-2, 3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid (2R)-2-[(4-Ethyl-2, 3-dioxopiperazinyl)carbonylamino]-2-(4-hydroxyphenyl)acetic acid | AC-8402 | H10891 | (alphaR)-alpha-[[(4-Ethyl-2, 3-dioxo-1-

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504761018
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761018
• Canonical Smiles: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)O
• IUPAC Name: (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid
• InChIKey: IPARGUVYMOMVNU-LLVKDONJSA-N
• INCHI: 1S/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1
• Isomeric SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 335.31
• Reaxy-Rn: 13194600
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13194600&ln=

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 1-hydroxy-2-unsubstituted benzenoids N-alkylpiperazines N-acyl ureas Benzene and substituted derivatives Tertiary carboxylic acid amides Dicarboximides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid - Piperazine-1-carboxamide - Dioxopiperazine - N-acyl urea - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ureide - N-alkylpiperazine - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Dicarboximide - Carboxamide group - Urea - Lactam - Carbonic acid derivative - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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: Slightly soluble in methanol
• Specific Rotation[α]: -85° (C=1,MeOH)
• Melt Point(°C): 203 °C
• Molecular Weight: 335.310 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 335.112 Da
• Monoisotopic Mass: 335.112 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 529.000
• 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