.Beta.-Alanine, N-[5-(acetylamino)-2-methoxyphenyl]-, methyl ester (CED0084527)

Record Information
Version1.0
Creation Date2026-04-04 10:10:23 UTC
Update Date2026-08-19 01:27:01 UTC
SynCED IDCED0084527
Secondary Accession Numbers
  • CHEM073489
Identification
Common Name.Beta.-Alanine, N-[5-(acetylamino)-2-methoxyphenyl]-, methyl ester
ClassSmall Molecule
Description
.Beta.-Alanine, N-[5-(acetylamino)-2-methoxyphenyl]-, methyl ester 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 C13H18N2O4 and an average molecular weight of 266.30 g/mol. It is found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H18N2O4
Average Molecular Mass266.297 g/mol
Monoisotopic Mass266.127 g/mol
CAS Registry Number65086-93-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)CCNC1=CC(NC(C)=O)=CC=C1OC
InChI IdentifierInChI=1S/C13H18N2O4/c1-9(16)15-10-4-5-12(18-2)11(8-10)14-7-6-13(17)19-3/h4-5,8,14H,6-7H2,1-3H3,(H,15,16)
InChI KeyQYWBJEGBJDVLMJ-UHFFFAOYSA-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2477.0 Log mg/kg [1400:4400]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.313
Statistical Significance
0.1104
Supporting Reference Compounds
967
E-value
859.611
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.317
Statistical Significance
0.0339
Supporting Reference Compounds
257
E-value
263.831
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.481
Statistical Significance
0.002
Supporting Reference Compounds
112
E-value
15.7255
Neuropilin-2 structureClick to view 3D structureNeuropilin-2O60462HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.10836
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.37
Statistical Significance
0.0305
Supporting Reference Compounds
553
E-value
237.44
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.37
Statistical Significance
0.0355
Supporting Reference Compounds
497
E-value
276.131
Click to view 3D structureRas-related C3 botulinum toxin substrate 1P63001Mus musculusPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.324
Statistical Significance
6.40e-04
Supporting Reference Compounds
1
E-value
4.98235
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.367
Statistical Significance
0.0133
Supporting Reference Compounds
241
E-value
103.695
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.34
Statistical Significance
0.0253
Supporting Reference Compounds
317
E-value
197.036
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.366
Statistical Significance
0.034
Supporting Reference Compounds
472
E-value
264.454
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.367
Statistical Significance
0.0501
Supporting Reference Compounds
823
E-value
389.947
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.382
Statistical Significance
0.1035
Supporting Reference Compounds
1301
E-value
806.051
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.382
Statistical Significance
0.1206
Supporting Reference Compounds
1660
E-value
939.251
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8A5H660Schistosoma mansoniPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.37
Statistical Significance
0.0036
Supporting Reference Compounds
17
E-value
28.1036
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.333
Statistical Significance
0.0713
Supporting Reference Compounds
955
E-value
554.909
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.366
Statistical Significance
0.0291
Supporting Reference Compounds
332
E-value
226.308
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.317
Statistical Significance
0.0165
Supporting Reference Compounds
149
E-value
128.14
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.367
Statistical Significance
0.0667
Supporting Reference Compounds
793
E-value
519.254
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.366
Statistical Significance
0.0367
Supporting Reference Compounds
407
E-value
285.551
Serine/threonine-protein kinase PLK1 structureClick to view 3D structureSerine/threonine-protein kinase PLK1P53350HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.317
Statistical Significance
0.0819
Supporting Reference Compounds
705
E-value
637.974
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.317
Statistical Significance
0.0396
Supporting Reference Compounds
307
E-value
308.127
Histone deacetylase 9 structureClick to view 3D structureHistone deacetylase 9Q9UKV0HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.317
Statistical Significance
0.0146
Supporting Reference Compounds
126
E-value
113.816
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.317
Statistical Significance
0.017
Supporting Reference Compounds
148
E-value
132.188
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.317
Statistical Significance
0.0185
Supporting Reference Compounds
172
E-value
144.021
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.317
Statistical Significance
0.0224
Supporting Reference Compounds
185
E-value
174.538
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available