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Hydroxyprolyl-Isoleucine

July 21, 2017
Common Name

Hydroxyprolyl-Isoleucine Description

Hydroxyprolyl-Isoleucine is a dipeptide composed of hydroxyproline and isoleucine. 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 HMDB28866 (Hydroxyprolyl-Isoleucine)

Synonyms

Value Source Hydroxyproline isoleucine dipeptideHMDB HP-I dipeptideHMDB HPI dipeptideHMDB hpro-IleHMDB Hydroxyproline-isoleucine dipeptideHMDB HydroxyprolylisoleucineHMDB L-Hydroxyprolyl-L-isoleucineHMDB

Chemical Formlia

C11H20N2O4 Average Molecliar Weight

244.2875 Monoisotopic Molecliar Weight

244.142307138 IUPAC Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-methylpentanoic acid Traditional Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-methylpentanoic acid CAS Registry Number

Not Available SMILES

CCC(C)C(NC(=O)C1CC(O)CN1)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O4/c1-3-6(2)9(11(16)17)13-10(15)8-4-7(14)5-12-8/h6-9,12,14H,3-5H2,1-2H3,(H,13,15)(H,16,17)

InChI Key

JKCPTRCNCMWJJG-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid moleclies (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Peptides Alternative Parents

  • Isoleucine and derivatives
  • N-acyl-alpha amino acids
  • Heterocyclic fatty acids
  • Hydroxy fatty acids
  • Methyl-branched fatty acids
  • Pyrrolidines
  • Secondary alcohols
  • Amino acids
  • 1,2-aminoalcohols
  • Monocarboxylic acids and derivatives
  • Azacyclic compounds
  • Dialkylamines
  • Carboxylic acids
  • Carboximidic acids
  • Propargyl-type 1,3-dipolar organic compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha peptide
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic 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-2.92Extrapolated

    Predicted Properties

    Property Value Source Water Solubility24.5 mg/mLALOGPS logP-2.4ALOGPS logP-2.9ChemAxon logS-1ALOGPS pKa (Strongest Acidic)3.75ChemAxon pKa (Strongest Basic)9.12ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area98.66 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity60.28 m3·mol-1ChemAxon Polarizability25.12 Å3ChemAxon Number of Rings1ChemAxon 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

    HMDB28866 Metagene Link

    HMDB28866 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Evobrutinib

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 2569262

    Last updated on