(2r,3s,4r,5r)-6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid (CED0103029)

Record Information
Version1.0
Creation Date2026-08-20 07:03:18 UTC
Update Date2026-08-20 07:03:18 UTC
Accession NumberCHEM202552
Identification
Common Name(2r,3s,4r,5r)-6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
ClassSmall Molecule
Description
(2r,3s,4r,5r)-6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic 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 C20H40N2O8 and an average molecular weight of 436.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H40N2O8
Average Molecular Mass436.500 g/mol
Monoisotopic Mass436.278 g/mol
CAS Registry Number13149-69-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)/t14-,15-,16+,17-/m1/s1
InChI KeyRVSTWRHIGKXTLG-WCXIOVBPSA-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
3928.0Log mg/kg[2200:7000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure6-phosphogluconolactonaseQ9GRG6Trypanosoma bruceiPredicted (SEA)0.0778492
Ribose-5-phosphate isomerase B structureClick to view 3D structureRibose-5-phosphate isomerase BP9WKD7Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.0778492
Click to view 3D structureFructose-bisphosphate aldolase, glycosomalP07752Trypanosoma brucei bruceiPredicted (SEA)0.467095
Click to view 3D structureGlucose-6-phosphate isomeraseQ9N1E2Oryctolagus cuniculusPredicted (SEA)0.389246
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)3410.11
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)1983.36
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)2372.84
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)2912.96
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)3097.23
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)2521.15
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)3538.56
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)3347.67
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)9.88685
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)281.814
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)5080.98
Click to view 3D structureMacrophage metalloelastaseP34960Mus musculusPredicted (SEA)406.139
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)3194.85
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)5661.97
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)4722.72
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)5110.33
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)4068.71
Matrix metalloproteinase-16 structureClick to view 3D structureMatrix metalloproteinase-16P51512HumansPredicted (SEA)1330.75
Click to view 3D structureCytosol aminopeptidaseP00727Bos taurusPredicted (SEA)519.099
Click to view 3D structureS-ribosylhomocysteine lyaseP45578Escherichia coli K-12Predicted (SEA)12.7673
Click to view 3D structureS-ribosylhomocysteine lyaseQ9Z5X1Vibrio campbelliiPredicted (SEA)12.7673
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available