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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:00 -0600
Update Date	2015-09-08 17:49:00 -0600
Secondary Accession Numbers	ECMDB24077
Identification
Name:	(R)-b-aminoisobutyric acid
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa662a420> Close
Synonyms:	(R)-b-Aminoisobutyrate
Chemical Formula:	C4H9NO2
Weight:	Average: 103.1198 Monoisotopic: 103.063328537
InChI Key:	QCHPKSFMDHPSNR-GSVOUGTGSA-N
InChI:	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
CAS number:	Not Available
IUPAC Name:	(2R)-3-amino-2-methylpropanoic acid
Traditional IUPAC Name:	(R)-β-aminoisobutyric acid
SMILES:	C[C@H](CN)C(O)=O
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.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Beta amino acids and derivatives
Alternative Parents	Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
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 Framework	Aliphatic acyclic compounds
External Descriptors	3-aminoisobutyric acid (CHEBI:16320 ) Amino fatty acids (LMFA01100049 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 367 g/L ALOGPS logP -3 ALOGPS logP -2.6 ChemAxon logS 0.55 ALOGPS pKa (Strongest Acidic) 4.17 ChemAxon pKa (Strongest Basic) 10.32 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 63.32 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 25.28 m³·mol⁻¹ ChemAxon Polarizability 10.44 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-001i-9000000000-59e52601f90d8e636d61 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-0fk9-9600000000-cc7feca41328ecce5182 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0f79-9300000000-30669ed04aadf3d3f040 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-000l-9000000000-ca65637476e64152c44e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-04d1648391d3f90db226 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-3900000000-ec54fcce079024a62344 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0zfr-9500000000-0394f399cdf5df93c5df View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4l-9000000000-d0c495c908ed905558a2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-9100000000-73f528c6a325150832f8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-9000000000-4d21706fbeb6fb3bcdf9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-052f-9000000000-56dadc563410f528ed7a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-1900000000-3fb811fcffbd6b2d2e4c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0udi-9800000000-6408ed0365461b1d2f8a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-82524943b0495ba8c3cf View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16320 HMDB ID HMDB0002299 Pubchem Compound ID 5459822 Kegg ID C01205 ChemSpider ID 4573585 Wikipedia ID Not Available BioCyc ID Not Available