(2s)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CED0057505)

Record Information
Version1.0
Creation Date2026-08-18 00:38:40 UTC
Update Date2026-08-18 00:38:40 UTC
Accession NumberCHEM146438
Identification
Common Name(2s)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
ClassSmall Molecule
Description
(2s)-2-[(4-methylphenyl)sulfonylamino]propanoic acid belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C10H13NO4S and an average molecular weight of 243.28 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H13NO4S
Average Molecular Mass243.280 g/mol
Monoisotopic Mass243.057 g/mol
CAS Registry Number21957-58-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChI KeyLQXKHFZRJYXXFA-QMMMGPOBSA-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
2995.0Log mg/kg[1700:5300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
726PensPaper, pulp & fiber productsNot Available
739InksPaper, pulp & fiber productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)15.4141
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)40.248
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)22.3427
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)34.8764
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)33.553
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)43.2063
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)53.4046
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)57.9198
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)34.4872
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)60.2553
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)29.1156
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)42.1164
A disintegrin and metalloproteinase with thrombospondin motifs 4 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 4O75173HumansPredicted (SEA)13.3122
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)37.1341
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)75.6694
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)234.871
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)11.9888
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)78.3942
Click to view 3D structureCollagenase 3O77656Bos taurusPredicted (SEA)3.19182
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)309.84
Click to view 3D structureIntestinal-type alkaline phosphataseP19111BovinePredicted (SEA)17.5161
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)72.6333
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)352.423
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)26.3909
Click to view 3D structureMacrophage metalloelastaseQ63341Rattus norvegicusPredicted (SEA)1.94623
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available