ContaminantDB: 3-cyano-L-alanine

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:46:01 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041958

Identification

Common Name

3-cyano-L-alanine

Class

Small Molecule

Description

A cyanoamino acid that is the 3-cyano-derivative of L-alanine.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
L-beta-Cyanoalanine	ChEBI, KEGG
L-b-Cyanoalanine	Generator
L-β-Cyanoalanine	Generator
beta-Cyanoalanine	MeSH, HMDB
3-Cyanoalanine	MeSH, HMDB
beta-Cyano-L-alanine	MeSH, HMDB
3-Cyanoalanine, (L)-isomer	MeSH, HMDB
L-3-Cyanoalanine	KEGG, ChEBI
(2S)-2-Amino-3-cyanopropanoic acid	HMDB
(2S)-2-Amino-3-cyanopropionic acid	HMDB
2-Amino-3-cyanopropanoic acid	HMDB
2-Amino-3-cyanopropionic acid	HMDB
3-Cyano-L-alanine	HMDB
L-2-Amino-3-cyanopropanoic acid	HMDB
L-2-Amino-3-cyanopropionic acid	HMDB
β-Cyano-L-alanine	HMDB
β-Cyanoalanine	HMDB

Chemical Formula

C₄H₆N₂O₂

Average Molecular Mass

114.103 g/mol

Monoisotopic Mass

114.043 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

3-cyanoalanine

SMILES

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

InChI Identifier

InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:16934 )
cyanoamino acid (CHEBI:16934 )

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	31.3 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.4	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	0.23	ChemAxon
pKa (Strongest Basic)	7.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.51 m³·mol⁻¹	ChemAxon
Polarizability	10.27 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)	splash10-0006-2910000000-cdae81bdd716faf914cb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-0910000000-76fcf98a116d8f5fb3a3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-0900000000-87a768329cbe7349b129	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-b588e4f0716ef2c3b6ea	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9100000000-84aa6cdc91672d2d0c40	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 - LC-ESI-QFT , negative	splash10-0002-9000000000-fe247d540e001b5b738b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-0006-9000000000-0b174b16428577353612	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, negative	splash10-0udi-9000000000-b9d26a1c944b0649cadc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, negative	splash10-0002-9000000000-f17c4c09160c2e81931a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9000000000-c35c2982261090e1ac28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9000000000-970b9d3c7c142d5bc7ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9000000000-1638709f55d082c64835	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-9000000000-cc48714167e1ba803c7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-03di-0900000000-45c3feae2e1ceff7377d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-03di-0900000000-bf090b5f90b37f228ec4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-03di-1900000000-48b98dfc454b8b5ef5d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-03di-2900000000-7490f45dd2e226996a58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-03di-4900000000-ba685d69c16b14e76f7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-03dj-9800000000-9eb50c4dbae9090478e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-01ot-9400000000-d239b0a8038ad871ad6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9200000000-1e9123df57023d142592	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0002-9100000000-bee64b38054305fe23fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-9000000000-36456509bbb17410a4c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-9000000000-a9cd3d6dc542f1ebd0b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-006t-9000000000-0923f4b6979f216eb757	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, negative	splash10-0002-9000000000-dc0d16ea8ae536cb82eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, negative	splash10-0udi-9000000000-e742d1778ed2916e7989	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0006-9000000000-46983704961d3c708c40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, positive	splash10-00di-9000000000-783db8104c08d8983467	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 7V, positive	splash10-0a4j-8900000000-c3a0f4587b5f55cd8cf9	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