[(2s,3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (CED0067201)

Record Information
Version1.0
Creation Date2026-08-30 14:14:08 UTC
Update Date2026-08-30 14:14:08 UTC
Accession NumberCHEM328879
Identification
Common Name[(2s,3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
ClassSmall Molecule
Description
[(2s,3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is a chemical compound with the formula C22H29NO2 and an average molecular weight of 339.50 g/mol. This substance has been found in or released from 13 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, auxiliary devices, electric switches, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. In household cleaning and consumer products, the compound is linked to perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. Additionally, it is identified in food, food processing, and cookware contexts, specifically regarding food preservation and fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC22H29NO2
Average Molecular MassNot Available
Monoisotopic Mass339.220 g/mol
CAS Registry Number469-62-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
InChI IdentifierInChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1
InChI KeyXLMALTXPSGQGBX-GCJKJVERSA-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
GC-MSGC-MS Spectrumsplash10-067l-0393000000-d81188159d7476252fd4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-9000000000-9c987f1baf068ed1fd6eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-9310000000-64090a7cc1eb41e95d27Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-5097000000-14ee532e398ad87fafa7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-7391000000-99df9afa035ec5903954Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9650000000-250ef3abb6af95e8d3b3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-3059000000-8b5a0ccf0362c5cb5fabNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0540-5194000000-be7207ca388dafc238caNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pb9-9270000000-ca80d8ae975fd75212c7Not AvailableView Spectrum
MSMS Spectrumsplash10-0a4i-9200000000-39d80ee06dde3e5036f4Not 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
193.0Log mg/kg[100:340]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
2 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)528.207
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)244.68
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)7.47353
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)212.84
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)561.215
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)1864.8
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)690.445
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)234.56
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)299.642
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)378.503
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)65.3933
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)782.774
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)920.567
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)4.04816
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)445.064
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)482.977
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)362.855
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)354.681
Click to view 3D structurePol polyproteinQ72874Human immunodeficiency virus 1Predicted (SEA)107.432
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)497.067
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)353.202
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)99.8027
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)627.776
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)176.406
Click to view 3D structureCalpain-2 catalytic subunitQ27971Bos taurusPredicted (SEA)137.326
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available