(2r)-2-[(r)-[[(6r)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2h-1,3-thiazine-4-carboxylic acid (CED0249275)

Record Information
Version1.0
Creation Date2026-08-28 14:13:32 UTC
Update Date2026-08-28 14:13:32 UTC
Accession NumberCHEM293798
Identification
Common Name(2r)-2-[(r)-[[(6r)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2h-1,3-thiazine-4-carboxylic acid
ClassSmall Molecule
Description
(2r)-2-[(r)-[[(6r)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2h-1,3-thiazine-4-carboxylic acid 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 C15H21N3O7S and an average molecular weight of 387.40 g/mol. Regarding its health effects, the substance is associated with neutropenia (PMC9319608).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H21N3O7S
Average Molecular MassNot Available
Monoisotopic Mass387.110 g/mol
CAS Registry Number11111-12-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESC=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N
InChI IdentifierInChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1
InChI KeyJGKXEMYIHDYWCZ-JFUSQASVSA-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
6734.0Log mg/kg[3800:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
neutropeniaassociated_withNot AvailablePMC9319608
mastitisis_treatment_forNot AvailablePMC5745470
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureArginaseQ8I384Plasmodium falciparumPredicted (SEA)3.03612
Ornithine transcarbamylase, mitochondrial structureClick to view 3D structureOrnithine transcarbamylase, mitochondrialP00480HumansPredicted (SEA)2.56902
Click to view 3D structureGlutathionylspermidine synthaseP90518Crithidia fasciculataPredicted (SEA)32.6967
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)4.12601
Arginase-2, mitochondrial structureClick to view 3D structureArginase-2, mitochondrialP78540HumansPredicted (SEA)5.0602
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)6.92858
Click to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)22.5763
Hydroxyacylglutathione hydrolase, mitochondrial structureClick to view 3D structureHydroxyacylglutathione hydrolase, mitochondrialQ16775HumansPredicted (SEA)5.91654
Click to view 3D structureGlutamate receptor ionotropic, kainate 3P42264Rattus norvegicusPredicted (SEA)19.1509
Click to view 3D structureGlyoxalase IP50107Saccharomyces cerevisiae S288cPredicted (SEA)8.87481
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)43.5956
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)62.6686
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)195.713
Click to view 3D structureGlutamate receptor ionotropic, kainate 2P42260Rattus norvegicusPredicted (SEA)8.79696
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)16.8154
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P42261HumansPredicted (SEA)29.5827
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)15.492
Click to view 3D structureGlutamate receptor 3P42263HumansPredicted (SEA)8.32987
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)41.1822
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)11.9109
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)5.29375
Click to view 3D structureGlutamate receptor 2P19491Rattus norvegicusPredicted (SEA)15.8812
Click to view 3D structureGlutamate receptor 3P19492Rattus norvegicusPredicted (SEA)21.4085
Click to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)156.555
Click to view 3D structureGlutamate receptor 4P19493Rattus norvegicusPredicted (SEA)14.0907
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available