(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide (CHEM028864)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:45:35 UTC
Update Date2016-11-09 01:18:46 UTC
Accession NumberCHEM028864
Identification
Common Name(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide
ClassSmall Molecule
DescriptionAqueous degradation produced of Alitame KQS52-O
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanimidateHMDB
Chemical FormulaC10H20N2OS
Average Molecular Mass216.344 g/mol
Monoisotopic Mass216.130 g/mol
CAS Registry Number80875-07-6
IUPAC Name2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide
Traditional Name2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide
SMILESCC(N)C(=O)NC1C(C)(C)SC1(C)C
InChI IdentifierInChI=1S/C10H20N2OS/c1-6(11)7(13)12-8-9(2,3)14-10(8,4)5/h6,8H,11H2,1-5H3,(H,12,13)
InChI KeyVAVRZFPMKSCTDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThietanes
Sub ClassNot Available
Direct ParentThietanes
Alternative Parents
Substituents
  • Thietane
  • Carboximidic acid
  • Carboximidic acid derivative
  • Thioether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Amine
  • Primary aliphatic amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP1.53ALOGPS
logP0.55ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)14.42ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.25 m³·mol⁻¹ChemAxon
Polarizability24.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-a3654a9171dffe9aaa7cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-3890000000-93e98c22ace98949a5c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-91eaa304233005ca9ce0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-9600000000-0fa8c6801306a83c278aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fu-7900000000-7019ddc44a65e4b476b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00y3-9810000000-531e6485dfb3a70403beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-6900000000-568719e5ffca1a1007d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0d76405470aa800ffa18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9460000000-7af6710141ed38eadd53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-ff28778d54fc1fd5fb83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0960000000-5917b5b9fd2638b86895Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9510000000-25c987c6bcdda65ebfb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-4534411dd7669bab1a27Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034910
FooDB IDFDB013491
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13426068
ChEBI IDNot Available
PubChem Compound ID13362142
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.