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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:35 UTC
Update Date2023-02-21 17:20:02 UTC
HMDB IDHMDB0031200
Secondary Accession Numbers
  • HMDB31200
Metabolite Identification
Common Name2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid
Description2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid, also known as 2-acrylamido-2-methylpropanesulfonate or N-(2-methyl-1-sulfopropan-2-yl)prop-2-enimidate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid.
Structure
Data?1677000002
Synonyms
ValueSource
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonateGenerator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonateGenerator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonic acidGenerator
2-(Acryloylamino)-2-methylpropane-1-sulfonic acidHMDB
2-Acrylamido-2-methyl-1-propanesulfonic acidHMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid, 8ciHMDB
2-Acrylamido-2-methylpropanesulfonateHMDB
2-Acrylamido-2-methylpropanesulfonic acidHMDB
2-Acrylamido-2-methylpropanesulfonic acid (amps)HMDB
2-Acrylamido-2-methylpropanesulphonic acidHMDB
5165-97-9 (mono-Hydrochloride salt)HMDB
Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)HMDB
Polyacrylamidomethylpropane sulfonic acidHMDB
N-(2-Methyl-1-sulfopropan-2-yl)prop-2-enimidateHMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidateHMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidic acidHMDB
2-Acrylamido-2-methylpropanesulfonate, monosodium saltHMDB
2-AMPSHMDB
2-Acrylamido-2-methylpropanesulfonate, potassium saltHMDB
2-Acrylamide 2-methylpropanesulfonateHMDB
AMPS sulfonate CPDHMDB
Chemical FormulaC7H13NO4S
Average Molecular Weight207.247
Monoisotopic Molecular Weight207.056528599
IUPAC Name2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid
Traditional Name2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid
CAS Registry Number15214-89-8
SMILES
CC(C)(CS(O)(=O)=O)NC(=O)C=C
InChI Identifier
InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChI KeyXHZPRMZZQOIPDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Acrylic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point185.5 - 186 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.07 g/LALOGPS
logP-1.4ALOGPS
logP-2.8ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-0.86ChemAxon
pKa (Strongest Basic)1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.75 m³·mol⁻¹ChemAxon
Polarizability19.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.08331661259
DarkChem[M-H]-143.51731661259
DeepCCS[M+H]+142.30530932474
DeepCCS[M-H]-139.94730932474
DeepCCS[M-2H]-174.83830932474
DeepCCS[M+Na]+149.67130932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.732859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-145.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acidCC(C)(CS(O)(=O)=O)NC(=O)C=C2753.8Standard polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acidCC(C)(CS(O)(=O)=O)NC(=O)C=C1445.5Standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acidCC(C)(CS(O)(=O)=O)NC(=O)C=C1698.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #1C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C1738.6Semi standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #1C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C1691.3Standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #2C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C1738.9Semi standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #2C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C1753.9Standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TMS,isomer #1C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C1782.3Semi standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TMS,isomer #1C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C1906.5Standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #1C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C1981.8Semi standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #1C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C1982.8Standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #2C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C(C)(C)C2001.3Semi standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #2C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C(C)(C)C2043.1Standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TBDMS,isomer #1C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2267.1Semi standard non polar33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TBDMS,isomer #1C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2467.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-9500000000-4bc5bdad21df52d7f8702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 45V, Negative-QTOFsplash10-000i-4930000000-9fa05ce1e9994591216b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 60V, Negative-QTOFsplash10-004r-9500000000-5504178964285feb1e542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 30V, Negative-QTOFsplash10-0a4i-0390000000-30305fe15f44b20198ce2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 15V, Negative-QTOFsplash10-0a4i-0190000000-25659621e989b8be213c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 75V, Negative-QTOFsplash10-004i-9100000000-9737965e88252fcf2c3b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 90V, Negative-QTOFsplash10-004i-9000000000-864bb0e59fc058ac06a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 60V, Positive-QTOFsplash10-004r-9500000000-5dd516fff9f9d570c1732021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Negative-QTOFsplash10-0a4i-2390000000-35c50151ffa320891cc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Negative-QTOFsplash10-053r-9720000000-abaaf2fbcd311afde6072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Negative-QTOFsplash10-0f89-9800000000-2971cd82f3e26e6ff16b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Negative-QTOFsplash10-0zfr-0980000000-88c446e2fb1f8e7a79762021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Negative-QTOFsplash10-00ec-9100000000-36c387815bccd0c95fe02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Negative-QTOFsplash10-000x-9200000000-ad2f7facab9493708c7d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Positive-QTOFsplash10-0a4i-1970000000-13929274d35ea726e32b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Positive-QTOFsplash10-004i-3900000000-b3495b5d87f3878209db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Positive-QTOFsplash10-08fr-9700000000-a101cdf29ceca6594bca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Positive-QTOFsplash10-0bt9-2940000000-518629f91ec3740f9bb72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Positive-QTOFsplash10-0kmi-9200000000-128c93359ea225a219ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Positive-QTOFsplash10-0k96-9000000000-71e673b0b3956ea3f1a92021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003221
KNApSAcK IDNot Available
Chemspider ID58836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65360
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1169581
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .