ContaminantDB: 4-Acetamidobutanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:11:32 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021749

Identification

Common Name

4-Acetamidobutanoic acid

Class

Small Molecule

Description

4-Acetamidobutanoic acid, also known as N4-acetylaminobutanoate or N-acetyl-4-aminobutyric acid, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-Acetamidobutanoic acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetamidobutanoic acid exists in all eukaryotes, ranging from yeast to humans.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Acetamidobutyric acid	ChEBI
N-Acetyl-4-aminobutanoic acid	ChEBI
N-Acetyl-4-aminobutyric acid	ChEBI
N4-Acetylaminobutanoic acid	ChEBI
N4-Acetylaminobutanoate	Kegg
4-Acetamidobutyrate	Generator
N-Acetyl-4-aminobutanoate	Generator
N-Acetyl-4-aminobutyrate	Generator
4-Acetamidobutanoate	Generator
4-(Acetylamino)butanoate	HMDB
4-(Acetylamino)butanoic acid	HMDB
N-Acetyl-gaba	HMDB
N-Acetyl-gamma-amino-N-butyric acid	HMDB
N-Acetyl-gamma-aminobutyrate	HMDB
4-Acetamidobutanoic acid	Generator

Chemical Formula

C₆H₁₁NO₃

Average Molecular Mass

145.156 g/mol

Monoisotopic Mass

145.074 g/mol

CAS Registry Number

3025-96-5

IUPAC Name

4-acetamidobutanoic acid

Traditional Name

4-acetamidobutyrate

SMILES

CC(=O)NCCCC(O)=O

InChI Identifier

InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

InChI Key

UZTFMUBKZQVKLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Straight chain fatty acid
Fatty acid
Fatty acyl
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:17645 )
N-acyl-amino acid (CHEBI:17645 )

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	19.9 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-0.8	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.9 m³·mol⁻¹	ChemAxon
Polarizability	14.8 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
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0ab9-5910000000-616492abfabb6439af40	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-000i-8900000000-9c41d4816e53d2df1696	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0ab9-5910000000-616492abfabb6439af40	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-8900000000-9c41d4816e53d2df1696	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0ab9-5910000000-616492abfabb6439af40	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-8900000000-9c41d4816e53d2df1696	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0900000000-5bd8cc559b90a64af1a4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-5910000000-392be10f3144349f0934	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-1d251bd6acc9a9656032	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9200000000-801b38a728ac351762e3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0udi-1900000000-2b55924041c3b349dcb9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000j-0900000000-9b0713f455b5092ea5b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e5fde6eaebd01f451c7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-3972b9ef14264b429520	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-9400000000-d95f6a6ba1204f161f79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-2c0aea728a176600d0f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-9000000000-f951bf26c46355051dcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-e7ff97e64796256818b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0zfu-9000000000-8470fa62694d42f7cf46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-32674c3224c62b6749b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-000i-9000000000-52e05e0b0cc738581e02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9400000000-fa598256216f3a773f85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-9000000000-503de5ea2b9646670b33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-d076eacb831ac2756c00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-1900000000-7dee9dd60cf632b0bd8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-9000000000-5fbb7042c8be53d56fcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-6094e06c5cf1fdd7227e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-0900000000-25f48ea2b441b3bed653	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0007-9000000000-bb39013f9bdb183b52b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004r-4900000000-61610846c38b08a1c362	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-34ef78b671c3a4979c55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-979b40d7d5bb3012fba3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6x-2900000000-a4f5296fa5b6b4439356	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdl-8900000000-08e05706af59b90ee5ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-7586f2859664a58f822d	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
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