ContaminantDB: 4-Acetamido-2-aminobutanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:18:01 UTC

Update Date

2016-11-09 01:18:03 UTC

Accession Number

CHEM025286

Identification

Common Name

4-Acetamido-2-aminobutanoic acid

Class

Small Molecule

Description

The N(4)-acetyl derivative of L-2,4-diaminobutyric acid

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-L-2,4-diaminobutanoate	ChEBI
N-Acetyl-L-2,4-diaminobutyrate	ChEBI
N-gamma-Acetyldiaminobutyrate	ChEBI
N4-Acetyl-L-2,4-diaminobutyrate	Kegg
N4-Acetyl-L-2,4-diaminobutanoate	Kegg
(2S)-4-Acetamido-2-aminobutanoate	Kegg
N-Acetyl-L-2,4-diaminobutanoic acid	Generator
N-Acetyl-L-2,4-diaminobutyric acid	Generator
N-g-Acetyldiaminobutyrate	Generator
N-g-Acetyldiaminobutyric acid	Generator
N-gamma-Acetyldiaminobutyric acid	Generator
N-Γ-acetyldiaminobutyrate	Generator
N-Γ-acetyldiaminobutyric acid	Generator
N4-Acetyl-L-2,4-diaminobutyric acid	Generator
N4-Acetyl-L-2,4-diaminobutanoic acid	Generator
(2S)-4-Acetamido-2-aminobutanoic acid	Generator
4-Acetamido-2-aminobutanoate	Generator
N(g)-Acetyldiaminobutyrate	HMDB
N(g)-Acetyldiaminobutyric acid	HMDB
N(gamma)-Acetyldiaminobutyric acid	HMDB
N(Γ)-acetyldiaminobutyrate	HMDB
N(Γ)-acetyldiaminobutyric acid	HMDB
NADA	HMDB
N(4)-Acetyl-L-2,4-diaminobutyrate	HMDB

Chemical Formula

C₆H₁₂N₂O₃

Average Molecular Mass

160.171 g/mol

Monoisotopic Mass

160.085 g/mol

CAS Registry Number

1190-46-1

IUPAC Name

(2S)-2-amino-4-acetamidobutanoic acid

Traditional Name

N-gamma-acetyldiaminobutyrate

SMILES

CC(=O)NCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

InChI Key

YLZRFVZUZIJABA-YFKPBYRVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetamides (CHEBI:7351 )

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	49.9 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.1	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.01 m³·mol⁻¹	ChemAxon
Polarizability	16 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	splash10-00dl-9200000000-489b671eee3334c17422	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-9200000000-942ddd053454918cc14e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2900000000-222dedb68ecf7807c5da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-9400000000-04143d205bc214fa2d97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a86caa2b8542982abb62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-ef938ab10d8c0d8086f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-8900000000-7b7fc4c3d4c4b826641e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-56c2ad9f057adff8938e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-82caf5f2d5df1826b977	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9700000000-20a47090cec8064b10d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7e743c8b4635cfc8cc4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3900000000-7ee68ff17990af176acf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-9700000000-aa4fba6938d25d83959e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-d86b336356870d3ac826	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031411

FooDB ID

FDB003487

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

N-ACETYL-L-24-DIAMINOBUTANOATE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

M2MDB004930

References

Synthesis Reference

Not Available

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.

4-Acetamido-2-aminobutanoic acid (CHEM025286)

Structure for CHEM025286: 4-Acetamido-2-aminobutanoic acid