(2s)-2-[[(2s,3r)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (CED0161647)

Record Information
Version1.0
Creation Date2026-08-19 06:44:30 UTC
Update Date2026-08-19 06:44:30 UTC
Accession NumberCHEM180147
Identification
Common Name(2s)-2-[[(2s,3r)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
ClassSmall Molecule
Description
(2s)-2-[[(2s,3r)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C14H19NO3S and an average molecular weight of 281.37 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H19NO3S
Average Molecular Mass281.370 g/mol
Monoisotopic Mass281.109 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
InChI KeyABBSOQIXYPZCKO-NHCYSSNCSA-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
242.0Log mg/kg[140:430]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)41.4936
Click to view 3D structureCarboxypeptidase A1P00730Bos taurusPredicted (SEA)8.01847
Click to view 3D structureAngiotensin-converting enzymeP12822Oryctolagus cuniculusPredicted (SEA)69.4415
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)94.8204
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)157.411
Click to view 3D structureNeprilysinP08049Oryctolagus cuniculusPredicted (SEA)120.822
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)113.738
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)84.4664
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)29.3492
Leukotriene A-4 hydrolase structureClick to view 3D structureLeukotriene A-4 hydrolaseP09960HumansPredicted (SEA)128.918
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)223.038
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)418.984
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)48.2665
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)209.337
Click to view 3D structureAngiotensin-converting enzymeP09470Mus musculusPredicted (SEA)36.2777
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)7.86277
Thermolysin structureClick to view 3D structureThermolysinP00800Bacillus thermoproteolyticusPredicted (SEA)79.3284
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)1443.48
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)5.13805
Click to view 3D structureMast cell carboxypeptidase AP15088HumansPredicted (SEA)43.4399
Click to view 3D structureLeukotriene A-4 hydrolaseP19602Cavia porcellusPredicted (SEA)8.09632
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)805.428
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)625.518
Click to view 3D structureNeprilysinQ61391Mus musculusPredicted (SEA)127.906
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)29.6606
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available