(2s,3r)-2-[[(2r)-1-[(2s)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CED0147429)

Record Information
Version1.0
Creation Date2026-08-19 12:59:19 UTC
Update Date2026-08-19 12:59:19 UTC
Accession NumberCHEM186517
Identification
Common Name(2s,3r)-2-[[(2r)-1-[(2s)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
ClassSmall Molecule
Description
(2s,3r)-2-[[(2r)-1-[(2s)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the chemical formula C15H28N4O5 and an average molecular weight of 344.41 g/mol. The compound has been found in or released from two recorded sources: electrical and electronic equipment antennas, and household cleaning and consumer products, specifically other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H28N4O5
Average Molecular Mass344.410 g/mol
Monoisotopic Mass344.206 g/mol
CAS Registry Number117027-34-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C15H28N4O5/c1-9(20)12(15(23)24)18-13(21)11-6-4-8-19(11)14(22)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10+,11-,12+/m1/s1
InChI KeyLOGFVTREOLYCPF-KXNHARMFSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2254.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProprotein convertase subtilisin/kexin type 4Q6UW60HumansPredicted (SEA)27.4029
Click to view 3D structureProprotein convertase subtilisin/kexin type 6Q63415Rattus norvegicusPredicted (SEA)27.4029
Click to view 3D structureNeuropilin-1Q9QWJ9Rattus norvegicusPredicted (SEA)13.2344
HLA class II histocompatibility antigen, DR beta 3 chain structureClick to view 3D structureHLA class II histocompatibility antigen, DR beta 3 chainP79483HumansPredicted (SEA)7.47353
Dipeptidyl peptidase 4 structureClick to view 3D structureDipeptidyl peptidase 4P27487HumansPredicted (SEA)29.2713
Dipeptidyl peptidase 8 structureClick to view 3D structureDipeptidyl peptidase 8Q6V1X1HumansPredicted (SEA)15.6477
Dipeptidyl peptidase 2 structureClick to view 3D structureDipeptidyl peptidase 2Q9UHL4HumansPredicted (SEA)12.378
Dipeptidyl peptidase 9 structureClick to view 3D structureDipeptidyl peptidase 9Q86TI2HumansPredicted (SEA)14.6357
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)59.7104
Click to view 3D structureAngiotensin-converting enzymeP12822Oryctolagus cuniculusPredicted (SEA)31.7625
Xaa-Pro dipeptidase structureClick to view 3D structureXaa-Pro dipeptidaseP12955HumansPredicted (SEA)16.8933
Click to view 3D structureIgA-specific serine endopeptidase autotransporterP09790Neisseria gonorrhoeaePredicted (SEA)6.61718
Click to view 3D structureXaa-Pro aminopeptidase 2O43895HumansPredicted (SEA)14.7914
Click to view 3D structureSubstance-P receptorP14600Rattus norvegicusPredicted (SEA)143.865
Click to view 3D structureAngiotensin-converting enzymeP47820Rattus norvegicusPredicted (SEA)39.0803
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)95.9881
Click to view 3D structureNeurotensin receptor type 2O95665HumansPredicted (SEA)84.4664
Telomeric repeat-binding factor 2 structureClick to view 3D structureTelomeric repeat-binding factor 2Q15554HumansPredicted (SEA)86.9576
Click to view 3D structureXaa-Pro aminopeptidase 2Q99MA2Rattus norvegicusPredicted (SEA)24.9896
Xaa-Pro aminopeptidase 1 structureClick to view 3D structureXaa-Pro aminopeptidase 1Q9NQW7HumansPredicted (SEA)34.7208
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)316.224
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)297.54
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)286.485
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)288.12
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)55.5843
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available