ContaminantDB: L-2,4-diaminobutyric acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:12:17 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021779

Identification

Common Name

L-2,4-diaminobutyric acid

Class

Small Molecule

Description

A 2,4-diaminobutyric acid that has S-configuration.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2,4-Diaminobutanoic acid	ChEBI
alpha,gamma-Diaminobutyrate	ChEBI
Dbu	ChEBI
L-2,4-Diaminobutanoate	ChEBI
L-2,4-Diaminobutanoic acid	ChEBI
L-2,4-Diaminobutyrate	ChEBI
L-Dbu	ChEBI
L-Diaminobutyric acid	ChEBI
(S)-2,4-Diaminobutanoate	Generator
a,g-Diaminobutyrate	Generator
a,g-Diaminobutyric acid	Generator
alpha,gamma-Diaminobutyric acid	Generator
Α,γ-diaminobutyrate	Generator
Α,γ-diaminobutyric acid	Generator
L-Diaminobutyrate	Generator
(S)-2,4-diamino-Butanoate	HMDB
(S)-2,4-diamino-Butanoic acid	HMDB
(S)-2,4-Diaminobutyric acid	HMDB
L-2,4-diamino-Butyric acid	HMDB
L-2,4-diamino-N-Butyric acid	HMDB
L-alpha,gamma-Diaminobutyric acid	HMDB
L-DABA	HMDB
2,4-Diaminobutyric acid dihydrochloride, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (+)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (R)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid, (S)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid dihydrochloride, (S)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid	MeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (S)-isomer	MeSH, HMDB

Chemical Formula

C₄H₁₀N₂O₂

Average Molecular Mass

118.134 g/mol

Monoisotopic Mass

118.074 g/mol

CAS Registry Number

1758-80-1

IUPAC Name

(2S)-2,4-diaminobutanoic acid

Traditional Name

2,4-diaminobutyric acid

SMILES

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

InChI Identifier

InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

InChI Key

OGNSCSPNOLGXSM-VKHMYHEASA-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
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Organic oxide
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

2,4-diaminobutyric acid (CHEBI:48950 )

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	270 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-4	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	10.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.56 m³·mol⁻¹	ChemAxon
Polarizability	11.89 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 (3 TMS)	splash10-0udi-0910000000-c063d8231376ede53de2	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (5 TMS)	splash10-0fe0-2910000000-db971ca13fbd6bdfb5f2	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0fki-1930000000-f3933f38127537d9d178	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-0910000000-c063d8231376ede53de2	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fe0-2910000000-db971ca13fbd6bdfb5f2	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fki-1930000000-f3933f38127537d9d178	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9000000000-0ff95cc18b5212b1c153	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-8900000000-25af6f5f252b501941e0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0uxr-1900000000-499115725bc286b22b97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0uk9-9800000000-2846e6524438703ab54d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ab9-9000000000-d101f60f5f0933b1cc22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4l-9000000000-b4fce69a41761f7bd63e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-235022305b68ba272d34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-106r-9700000000-6ecfd43a641703f25d64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9100000000-b709fbaf63ddc2f4c0df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-76fb37fe98b182da1a5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2900000000-3208832c46b361f3099e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-8900000000-2ec3d4f8ca96f4005562	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-045583f642e304aeaaf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-9700000000-fdbd4f0e5bb81c5569f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-880db7b265999a2be6b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b2689f286fc18087ebce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-de9219963e7858b4c55a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-2a4facf9f300cca66157	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-d4591f1517185fa3d719	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