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Asparaginyl-Alanine

July 24, 2017
Common Name

Asparaginyl-Alanine Description

Asparaginyl-Alanine is a dipeptide composed of asparagine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source Asn-alaHMDB Asparagine alanine dipeptideHMDB Asparagine-alanine dipeptideHMDB AsparaginylalanineHMDB L-Asparaginyl-L-alanineHMDB N-a DipeptideHMDB NA dipeptideHMDB

Chemical Formlia

C7H13N3O4 Average Molecliar Weight

203.1958 Monoisotopic Molecliar Weight

203.090605919 IUPAC Name

2-(2-amino-3-carbamoylpropanamido)propanoic acid Traditional Name

2-(2-amino-3-carbamoylpropanamido)propanoic acid CAS Registry Number

Not Available SMILES

CC(NC(=O)C(N)CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C7H13N3O4/c1-3(7(13)14)10-6(12)4(8)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)

InChI Key

SJUXYGVRSGTPMC-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Dipeptides Alternative Parents

  • Asparagine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Alanine and derivatives
  • N-acyl amines
  • Secondary carboxylic acid amides
  • Primary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Alpha-dipeptide
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

    • Biofunction

    Not Available Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogP-4.83Extrapolated

    Predicted Properties

    Property Value Source Water Solubility13.4 mg/mLALOGPS logP-3.2ALOGPS logP-4.8ChemAxon logS-1.2ALOGPS pKa (Strongest Acidic)3.49ChemAxon pKa (Strongest Basic)7.35ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area135.51 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity45.65 m3·mol-1ChemAxon Polarizability19.19 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

    Not Available Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB28724 Metagene Link

    HMDB28724 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: D-Pantothenic acid

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Muhlradt PF, Meyer H, Jansen R: Identification of S-(2,3-dihydroxypropyl)cystein in a macrophage-activating lipopeptide from Mycoplasma fermentans. Biochemistry. 1996 Jun 18;35(24):7781-6. [PubMed:8672478 ]

    PMID: 17351397

    Last updated on