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Aspartyl-Valine

July 21, 2017
Common Name

Aspartyl-Valine Description

Aspartyl-Valine is a dipeptide composed of aspartate and valine. 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

Structure for HMDB28766 (Aspartyl-Valine)

Synonyms

Value Source Asp-valHMDB Aspartate valine dipeptideHMDB Aspartate-valine dipeptideHMDB AspartylvalineHMDB D-V DipeptideHMDB DV DipeptideHMDB L-Aspartyl-L-valineHMDB

Chemical Formlia

C9H16N2O5 Average Molecliar Weight

232.2337 Monoisotopic Molecliar Weight

232.105921632 IUPAC Name

2-(2-amino-3-carboxypropanamido)-3-methylbutanoic acid Traditional Name

2-(2-amino-3-carboxypropanamido)-3-methylbutanoic acid CAS Registry Number

Not Available SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)

InChI Key

CPMKYMGGYUFOHS-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

  • Aspartic acid and derivatives
  • Valine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Methyl-branched fatty acids
  • N-acyl amines
  • Dicarboxylic acids and derivatives
  • Secondary carboxylic acid amides
  • Amino acids
  • Carboxylic acids
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen 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-3.24Extrapolated

    Predicted Properties

    Property Value Source Water Solubility12.4 mg/mLALOGPS logP-3ALOGPS logP-3.5ChemAxon logS-1.3ALOGPS pKa (Strongest Acidic)3.25ChemAxon pKa (Strongest Basic)8.53ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area129.72 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity52.83 m3·mol-1ChemAxon Polarizability22.47 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

    HMDB28766 Metagene Link

    HMDB28766 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Pipequaline

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Folefoc AT, Fromme BJ, Katz AA, Flanagan CA: South African mutations of the CCR5 coreceptor for HIV modify interaction with chemokines and HIV Envelope protein. J Acquir Immune Defic Syndr. 2010 Aug;54(4):352-9. doi: 10.1097/QAI.0b013e3181e0c7b2. [PubMed:20442662 ]

    PMID: 7130973

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