(S)-2-amino-4-methyl-N-(4-nitrophenyl)valeramide (CED0113018)

Record Information
Version1.0
Creation Date2026-04-04 22:51:31 UTC
Update Date2026-08-18 19:13:21 UTC
Accession NumberCHEM084301
Identification
Common Name(S)-2-amino-4-methyl-N-(4-nitrophenyl)valeramide
ClassSmall Molecule
Description
(S)-2-amino-4-methyl-N-(4-nitrophenyl)valeramide is an organic compound with the chemical formula C12H18N3O3 and an average molecular weight of 251.29 g/mol. (S)-2-amino-4-methyl-N-(4-nitrophenyl)valeramide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from three recorded sources related to food, food processing, and cookware. Specifically, it is associated with the preparation of malt, the preparation of wort, and the preparation of wine or sparkling wine.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H18N3O3
Average Molecular Mass251.286 g/mol
Monoisotopic Mass252.135 g/mol
CAS Registry Number4178-93-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)C[C@H](N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
InChI IdentifierInChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)
InChI KeyAXZJHDNQDSVIDR-NSHDSACASA-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
817.0Log mg/kg[460:1500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLeucine--tRNA ligaseQ2FXH2Staphylococcus aureus (strain NCTC 8325)Predicted (SEA)1.40129
Click to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)3.65891
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)1.55698
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)174.616
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)175.939
Click to view 3D structureCitron Rho-interacting kinaseO14578HumansPredicted (SEA)95.0539
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)247.716
Click to view 3D structureHydroxyacylglutathione hydrolase, mitochondrialO35952Rattus norvegicusPredicted (SEA)2.33548
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)29.2713
Click to view 3D structureCytosol aminopeptidaseP00727Bos taurusPredicted (SEA)51.4583
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)230.901
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)274.341
Ubiquitin-conjugating enzyme E2 B structureClick to view 3D structureUbiquitin-conjugating enzyme E2 BP63146HumansPredicted (SEA)4.04816
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)188.94
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)165.507
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)453.705
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)113.348
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)173.604
Click to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)103.072
Click to view 3D structureLeucine--tRNA ligaseP07813Escherichia coli (strain K12)Predicted (SEA)2.02408
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)95.7545
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)100.815
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)312.798
MAP kinase-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 2Q9HBH9HumansPredicted (SEA)887.325
Click to view 3D structureLeucyl-tRNA synthetase, putativeQ386D9Trypanosoma brucei brucei (strain 927/4 GUTat10.1)Predicted (SEA)2.72472
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available