(2s)-3-methyl-2-(phenylcarbamoylamino)butanoic acid (CED0134420)

Record Information
Version1.0
Creation Date2026-08-18 18:49:35 UTC
Update Date2026-08-18 18:49:35 UTC
Accession NumberCHEM166266
Identification
Common Name(2s)-3-methyl-2-(phenylcarbamoylamino)butanoic acid
ClassSmall Molecule
Description
(2s)-3-methyl-2-(phenylcarbamoylamino)butanoic 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 C12H16N2O3 and an average molecular weight of 236.27 g/mol. It is classified under the superclass of organic acids and derivatives.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H16N2O3
Average Molecular Mass236.270 g/mol
Monoisotopic Mass236.116 g/mol
CAS Registry Number827612-15-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C12H16N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChI KeyIIJAEFRNONKHQP-JTQLQIEISA-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
1497.0Log mg/kg[840:2700]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
Disks large homolog 4 structureClick to view 3D structureDisks large homolog 4P78352HumansPredicted (SEA)10.0426
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)157.878
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)73.1004
Click to view 3D structureCalpain-1 catalytic subunitP00789Gallus gallusPredicted (SEA)25.6124
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)67.106
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)310.073
Click to view 3D structureNeprilysinQ61391Mus musculusPredicted (SEA)48.8893
Click to view 3D structureChemokine receptorQ9MYJ9Oryctolagus cuniculusPredicted (SEA)17.5939
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)0.389246
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)207.935
Click to view 3D structureNeprilysinP08049Oryctolagus cuniculusPredicted (SEA)109.456
Click to view 3D structureAngiotensin-converting enzymeP12822Oryctolagus cuniculusPredicted (SEA)77.9271
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)99.647
Leukotriene A-4 hydrolase structureClick to view 3D structureLeukotriene A-4 hydrolaseP09960HumansPredicted (SEA)96.0659
Solute carrier family 15 member 1 structureClick to view 3D structureSolute carrier family 15 member 1P46059HumansPredicted (SEA)47.6437
Click to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)90.6165
Caspase-1 structureClick to view 3D structureCaspase-1P29466HumansPredicted (SEA)103.773
A disintegrin and metalloproteinase with thrombospondin motifs 4 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 4O75173HumansPredicted (SEA)57.2192
Click to view 3D structureCytosol aminopeptidaseP00727Bos taurusPredicted (SEA)67.8067
Caspase-8 structureClick to view 3D structureCaspase-8Q14790HumansPredicted (SEA)106.809
Caspase-7 structureClick to view 3D structureCaspase-7P55210HumansPredicted (SEA)67.106
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)778.881
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)309.451
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)147.213
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)165.274
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available