ContaminantDB: (S)-b-aminoisobutyric acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:10:21 UTC

Update Date

2016-11-09 01:17:20 UTC

Accession Number

CHEM021699

Identification

Common Name

(S)-b-aminoisobutyric acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-3-Amino-2-methylpropanoic acid	ChEBI
(S)-3-Amino-isobutanoic acid	ChEBI
(S)-3-Amino-isobutyric acid	ChEBI
L-3-Amino-isobutanoic acid	ChEBI
L-3-Amino-isobutyric acid	ChEBI
(S)-3-Aminoisobutyrate	Kegg
L-3-Aminoisobutyrate	Kegg
(S)-3-Aminoisobutanoate	Kegg
(S)-3-Amino-2-methylpropanoate	Kegg
(S)-beta-Aminoisobutyrate	Kegg
(S)-3-Amino-isobutanoate	Generator
(S)-3-Amino-isobutyrate	Generator
L-3-Amino-isobutanoate	Generator
L-3-Amino-isobutyrate	Generator
(S)-3-Aminoisobutyric acid	Generator
L-3-Aminoisobutyric acid	Generator
(S)-3-Aminoisobutanoic acid	Generator
(S)-b-Aminoisobutyrate	Generator
(S)-b-Aminoisobutyric acid	Generator
(S)-Β-aminoisobutyrate	Generator
(S)-Β-aminoisobutyric acid	Generator
(S)-beta-Aminoisobutyric acid	ChEBI
(+)-a-Methyl-b-alanine	HMDB
(+)-alpha-Methyl-beta-alanine	HMDB
(+)-b-Aminoisobutyric acid	HMDB
(+)-beta-Aminoisobutyric acid	HMDB
(S)-3-amino-2-Methyl-propanoate	HMDB
(S)-3-amino-2-Methyl-propanoic acid	HMDB
L-2-Methyl-b-alanine	HMDB
L-2-Methyl-beta-alanine	HMDB
L-3-amino-2-Methylpropanoate	HMDB
L-3-amino-2-Methylpropanoic acid	HMDB
L-3-amino-2-Methylpropionic acid	HMDB
L-b-Aminoisobutyrate	HMDB
L-b-Aminoisobutyric acid	HMDB
L-beta-Aminoisobutyrate	HMDB
L-beta-Aminoisobutyric acid	HMDB
S-b-Aminoisobutyrate	HMDB
S-beta-Aminoisobutyrate	HMDB
S-beta-Aminoisobutyric acid	HMDB

Chemical Formula

C₄H₉NO₂

Average Molecular Mass

103.120 g/mol

Monoisotopic Mass

103.063 g/mol

CAS Registry Number

4249-19-8

IUPAC Name

(2S)-3-amino-2-methylpropanoic acid

Traditional Name

L-β-aminoisobutyric acid

SMILES

C[C@@H](CN)C(O)=O

InChI Identifier

InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

InChI Key

QCHPKSFMDHPSNR-VKHMYHEASA-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.

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

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

beta-amino acid (CHEBI:33094 )
3-aminoisobutyric acid (CHEBI:33094 )
Amino fatty acids (LMFA01100050 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.28 m³·mol⁻¹	ChemAxon
Polarizability	10.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-59e52601f90d8e636d61	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ar-9200000000-0eb92539979a9fa36dbd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0udi-1900000000-aaccebe5d4a868bc32bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0udi-2900000000-4f4e49fe169d5c21efc1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0udi-4900000000-f32e82420f5efb60456e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0uk9-6900000000-cb0ef82b397e24372142	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0uk9-8900000000-31fc31847c8771693d15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0fk9-9600000000-6379643466e30660a05b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-00di-9300000000-97e8a7125780e41fceaf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-05fr-9200000000-8f0488fe62603d121536	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-0ab9-9100000000-84e07fbee3e332502265	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-0a4i-9000000000-3634b730902e2e080b56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, negative	splash10-00di-9000000000-1b9078e3902a11473fa0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-0udi-1900000000-76d19f44560e6b1b6f80	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-0udi-1900000000-bd4e85f35b448a2b7540	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-0udi-2900000000-b1371ec53be10ec9c411	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udi-3900000000-d16b3475fcdfed5038d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udi-4900000000-cd34930bbcb805c7525f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udr-5900000000-4b73ac1046680185a981	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udr-6900000000-a911da27982a560a6cf1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udr-8900000000-91a255aae27e4e4aabb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-9300000000-30669ed04aadf3d3f040	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9000000000-ca65637476e64152c44e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-04d1648391d3f90db226	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-ec54fcce079024a62344	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-9500000000-0394f399cdf5df93c5df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-d0c495c908ed905558a2	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum