(2s)-1-[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CED0160756)

Record Information
Version1.0
Creation Date2026-08-19 12:44:55 UTC
Update Date2026-08-19 12:44:55 UTC
Accession NumberCHEM186289
Identification
Common Name(2s)-1-[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
ClassSmall Molecule
Description
(2s)-1-[(2s)-1-[(2s)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C15H25N3O4 and an average molecular weight of 311.38 g/mol. The substance is found in or released from two recorded sources: other smoking requisites within household cleaning and consumer products, and the preparation of wort within food, food processing and cookware. Regarding its health effects, it has a therapeutic effect on hypertension (PMC11083309).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H25N3O4
Average Molecular Mass311.380 g/mol
Monoisotopic Mass311.185 g/mol
CAS Registry Number58872-39-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)/t10-,11-,12-/m0/s1
InChI KeyDOFAQXCYFQKSHT-SRVKXCTJSA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-4498000000-93076d38f81a1b7bb662Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0600-9210000000-26221da87366c3500c57Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0600-9100000000-cdfe40385fc60c1cb71cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-0098000000-8894f7c772623d1e0202Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02ta-6971000000-551fa020422bbb50bf38Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02mj-9710000000-c9d8b26a5b808c822bc2Not AvailableView Spectrum
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
2358.0Log mg/kg[1300:4200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
hypertensionhas_therapeutic_effect_onNot AvailablePMC11083309
Exposure Sources
Source IDSourceSectorReference
550Preparation Of WortFood, food processing & cookwareNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureIgA-specific serine endopeptidase autotransporterP09790Neisseria gonorrhoeaePredicted (SEA)0.233548
Dipeptidyl peptidase 4 structureClick to view 3D structureDipeptidyl peptidase 4P27487HumansPredicted (SEA)12.923
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)6.46149
Xaa-Pro dipeptidase structureClick to view 3D structureXaa-Pro dipeptidaseP12955HumansPredicted (SEA)2.02408
Click to view 3D structureAngiotensin-converting enzymeP12822Oryctolagus cuniculusPredicted (SEA)5.0602
Click to view 3D structureAngiotensin-converting enzymeP47820Rattus norvegicusPredicted (SEA)3.42537
Click to view 3D structureXaa-Pro aminopeptidase 2O43895HumansPredicted (SEA)1.08989
Dipeptidyl peptidase 8 structureClick to view 3D structureDipeptidyl peptidase 8Q6V1X1HumansPredicted (SEA)6.85073
Dipeptidyl peptidase 2 structureClick to view 3D structureDipeptidyl peptidase 2Q9UHL4HumansPredicted (SEA)4.9045
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)5.29375
Click to view 3D structureXaa-Pro aminopeptidase 2Q99MA2Rattus norvegicusPredicted (SEA)3.73676
Succinyl-diaminopimelate desuccinylase structureClick to view 3D structureSuccinyl-diaminopimelate desuccinylaseP44514Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)Predicted (SEA)0.233548
Neprilysin structureClick to view 3D structureNeprilysinP08049Oryctolagus cuniculusPredicted (SEA)27.7143
Prolyl endopeptidase FAP structureClick to view 3D structureProlyl endopeptidase FAPQ12884HumansPredicted (SEA)11.8331
Xaa-Pro aminopeptidase 1 structureClick to view 3D structureXaa-Pro aminopeptidase 1Q9NQW7HumansPredicted (SEA)12.7673
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)129.463
Dipeptidyl peptidase 9 structureClick to view 3D structureDipeptidyl peptidase 9Q86TI2HumansPredicted (SEA)12.923
Prolyl endopeptidase structureClick to view 3D structureProlyl endopeptidaseP48147HumansPredicted (SEA)9.57545
Diphosphomevalonate decarboxylase structureClick to view 3D structureDiphosphomevalonate decarboxylaseP53602HumansPredicted (SEA)0.622794
Renin structureClick to view 3D structureReninP00797HumansPredicted (SEA)74.8131
Dipeptidyl peptidase 3 structureClick to view 3D structureDipeptidyl peptidase 3Q9NY33HumansPredicted (SEA)77.1486
Click to view 3D structureProlyl endopeptidaseP27028Elizabethkingia meningosepticaPredicted (SEA)11.1324
Prolyl endopeptidase structureClick to view 3D structureProlyl endopeptidaseP23687Sus scrofaPredicted (SEA)16.504
Click to view 3D structureTripeptidyl-peptidase 2Q64560Rattus norvegicusPredicted (SEA)1.01204
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)335.063
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available