Showing Compound L-2-Amino-4-(aminooxy)butanoic acid (FDB000504)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:35 UTC

Update date

2019-11-26 02:54:54 UTC

Primary ID

FDB000504

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-2-Amino-4-(aminooxy)butanoic acid

Description

L-2-Amino-4-(aminooxy)butanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-2-Amino-4-(aminooxy)butanoic acid is a very strong basic compound (based on its pKa). L-2-Amino-4-(aminooxy)butanoic acid has been detected, but not quantified in, pulses. This could make L-2-amino-4-(aminooxy)butanoic acid a potential biomarker for the consumption of these foods.

CAS Number

496-93-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Amino-3-amino-oxybutyric acid	biospider
2-Amino-4-(aminooxy)butanoic acid, 8CI; L-form	db_source
2-Amino-4-(aminooxy)butyric acid	biospider
Canaline	biospider
L-2-Amino-4-(aminooxy)butanoate	Generator
L-2-Amino-4-(aminooxy)butyrate	biospider
L-2-Amino-4-(aminooxy)butyric acid	biospider
L-a-Amino-g-(aminooxy)-N-butyric acid	biospider
L-alpha-amino-gamma-(Aminooxy)-N-butyric acid	HMDB
L-Canaline	biospider

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	308 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-3.7	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.98 m³·mol⁻¹	ChemAxon
Polarizability	12.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H10N2O3

IUPAC name

2-amino-4-(aminooxy)butanoic acid

InChI Identifier

InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)

InChI Key

FQPGMQABJNQLLF-UHFFFAOYSA-N

Isomeric SMILES

NOCCC(N)C(O)=O

Average Molecular Weight

134.1338

Monoisotopic Molecular Weight

134.069142196

Classification

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 35.82%; H 7.51%; N 20.88%; O 35.78%	DFC
Melting Point	Mp 214° dec.	DFC
Optical Rotation	[a]21D -8.31	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zg0-9800000000-388d64c363f9abffa49c	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-b916b7dbb606fb5ec54d	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a1f83fcd59cf609db633	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-436cb97ab057b8f9f697	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9800000000-d939da074fdd311c5b8c	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-cbcc1ee8ccd2e50f289e	2015-05-27	View Spectrum