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Cysteinyl-Isoleucine

July 21, 2017
Common Name

Cysteinyl-Isoleucine Description

Cysteinyl-Isoleucine is a dipeptide composed of cysteine 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 HMDB28778 (Cysteinyl-Isoleucine)

Synonyms

Value Source C-I dipeptideHMDB CI dipeptideHMDB Cys-ileHMDB Cysteine isoleucine dipeptideHMDB Cysteine-isoleucine dipeptideHMDB CysteinylisoleucineHMDB L-Cysteinyl-L-isoleucineHMDB

Chemical Formlia

C9H18N2O3S Average Molecliar Weight

234.316 Monoisotopic Molecliar Weight

234.103813142 IUPAC Name

2-(2-amino-3-slifanylpropanamido)-3-methylpentanoic acid Traditional Name

2-(2-amino-3-slifanylpropanamido)-3-methylpentanoic acid CAS Registry Number

Not Available SMILES

CCC(C)C(NC(=O)C(N)CS)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O3S/c1-3-5(2)7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)

InChI Key

VBIIZCXWOZDIHS-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

  • Isoleucine and derivatives
  • N-acyl-alpha amino acids
  • Cysteine and derivatives
  • Alpha amino acid amides
  • Methyl-branched fatty acids
  • Secondary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Alkylthiols
  • Organopnictogen compounds
  • Organic oxides
  • Monoalkylamines
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Alpha-dipeptide
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Organoslifur compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • 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-2.0Extrapolated

    Predicted Properties

    Property Value Source Water Solubility2.89 mg/mLALOGPS logP-1.6ALOGPS logP-2ChemAxon logS-1.9ALOGPS pKa (Strongest Acidic)3.88ChemAxon pKa (Strongest Basic)8.07ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area92.42 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity59.12 m3·mol-1ChemAxon Polarizability24.52 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

    HMDB28778 Metagene Link

    HMDB28778 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: BGB-3111

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Schmiedl A, Breitling F, Winter CH, Queitsch I, Dubel S: Effects of unpaired cysteines on yield, solubility and activity of different recombinant antibody constructs expressed in E. coli. J Immunol Methods. 2000 Aug 28;242(1-2):101-14. [PubMed:10986393 ]

    PMID: 2899663

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