Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:51:24 UTC
Update Date2021-09-26 22:54:30 UTC
HMDB IDHMDB0245805
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-2,2-dimethylpropanoic acid
Description3-Amino-2,2-dimethylpropanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-Amino-2,2-dimethylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-2,2-dimethylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-2,2-dimethylpropanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
3-Amino-2,2-dimethylpropanoateGenerator
Chemical FormulaC5H11NO2
Average Molecular Weight117.148
Monoisotopic Molecular Weight117.078978598
IUPAC Name3-amino-2,2-dimethylpropanoic acid
Traditional Name3-amino-2,2-dimethylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(CN)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-5(2,3-6)4(7)8/h3,6H2,1-2H3,(H,7,8)
InChI KeyDGNHGRLDBKAPEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-2.1ChemAxon
logS0.38ALOGPS
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)10.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.78 m³·mol⁻¹ChemAxon
Polarizability12.25 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
DeepCCS[M+H]+128.19830932474
DeepCCS[M-H]-125.40230932474
DeepCCS[M-2H]-161.91830932474
DeepCCS[M+Na]+136.61630932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-129.732859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Amino-2,2-dimethylpropanoic acidCC(C)(CN)C(O)=O1967.6Standard polar33892256
3-Amino-2,2-dimethylpropanoic acidCC(C)(CN)C(O)=O1023.5Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acidCC(C)(CN)C(O)=O1048.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #1CC(C)(CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1221.6Semi standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #1CC(C)(CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1250.5Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #1CC(C)(CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1254.8Standard polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #2CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1424.9Semi standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #2CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1341.5Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #2CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1550.4Standard polar33892256
3-Amino-2,2-dimethylpropanoic acid,3TMS,isomer #1CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1443.0Semi standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,3TMS,isomer #1CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1433.3Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,3TMS,isomer #1CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1281.7Standard polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #1CC(C)(CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1701.5Semi standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #1CC(C)(CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1698.7Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #1CC(C)(CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1573.3Standard polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #2CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1840.1Semi standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #2CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1757.3Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #2CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1772.4Standard polar33892256
3-Amino-2,2-dimethylpropanoic acid,3TBDMS,isomer #1CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2112.0Semi standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,3TBDMS,isomer #1CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2062.7Standard non polar33892256
3-Amino-2,2-dimethylpropanoic acid,3TBDMS,isomer #1CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1704.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-63f904a146392c86ed0f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 10V, Positive-QTOFsplash10-0v4i-2900000000-7401c9bb110c59023e672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 20V, Positive-QTOFsplash10-05fr-9000000000-32e385f13bc43828be662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-c5e595903cf187ad9e282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 10V, Negative-QTOFsplash10-014i-0900000000-92555825d99a6154218c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 20V, Negative-QTOFsplash10-014i-4900000000-dbca8816c66084de416a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 40V, Negative-QTOFsplash10-00rf-9100000000-df8b05e1a010ec235f062021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID86426
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95739
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]