Showing Compound L-2-Amino-3-(1-pyrazolyl)propanoic acid (FDB012598)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:15 UTC

Update date

2019-11-26 03:07:10 UTC

Primary ID

FDB012598

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-2-Amino-3-(1-pyrazolyl)propanoic acid

Description

L-2-Amino-3-(1-pyrazolyl)propanoic acid, also known as beta-(pyrazole-1-yl)-L-alanine or alpha-amino-1H-pyrazole-1-propanoic 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-3-(1-pyrazolyl)propanoic acid has been detected, but not quantified in, fruits. This could make L-2-amino-3-(1-pyrazolyl)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-2-Amino-3-(1-pyrazolyl)propanoic acid.

CAS Number

2734-48-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amino-3-(1-pyrazolyl)propanoic acid; L-form	db_source
2-Amino-3-(1H-pyrazol-1-yl)propanoate	Generator
alpha-Amino-1H-pyrazole-1-propanoic acid	MeSH
alpha-amino-beta-(Pyrazolyl-N)propionic acid	HMDB
alpha-Amino-beta-(pyrazolyl-N)propionic acid	biospider
beta-(Pyrazole-1-yl)-ala	MeSH
beta-(Pyrazole-1-yl)-L-alanine	MeSH
beta-Pyrazol-1-ylalanine	MeSH
beta-Pyrazol-1-ylalanine, (+,-)-isomer	MeSH
beta-Pyrazol-1-ylalanine, (S)-isomer	MeSH

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.74 m³·mol⁻¹	ChemAxon
Polarizability	14.83 Å³	ChemAxon
Number of Rings	1	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

C6H9N3O2

IUPAC name

2-amino-3-(1H-pyrazol-1-yl)propanoic acid

InChI Identifier

InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)

InChI Key

PIGOPELHGLPKLL-UHFFFAOYSA-N

Isomeric SMILES

NC(CN1C=CC=N1)C(O)=O

Average Molecular Weight

155.1546

Monoisotopic Molecular Weight

155.069476547

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
Azole
Pyrazole
Heteroaromatic compound
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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 46.45%; H 5.85%; N 27.08%; O 20.62%	DFC
Melting Point	Mp 243° dec.	DFC
Optical Rotation	[a]20D -73 (c, 3.4 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	L-2-Amino-3-(1-pyrazolyl)propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-4bcc5bc5a4c15249bcd9	Spectrum
Predicted GC-MS	L-2-Amino-3-(1-pyrazolyl)propanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-6900000000-026dffd2a3c00f7a1404	Spectrum
Predicted GC-MS	L-2-Amino-3-(1-pyrazolyl)propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-014i-9000000000-eae747a09fb9e32443a7	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bti-2900000000-e1036bd1f27c1c1acd3a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01po-9500000000-8c97961ac33d67fd3ef4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ed2db0e1dbb8cc6aca0a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-4900000000-5dade5794f0379c3f205	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gbc-9500000000-cc6fb9f3d93c44f4f57c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9000000000-a5c63b1d382f558aee86	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fr-1900000000-a3e012c7c13b0b55668d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9400000000-cd7c8f51f34abf75ddf2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-25da4201f06bcf25d2fe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9200000000-c02b1e9dd1b0b16d3360	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-9f3fe50d4db530956e9b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-d9e7fed682ffc5f4cc47	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

106812

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

119630

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34267

CRC / DFC (Dictionary of Food Compounds) ID

HJF79-K:HJF76-H

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound L-2-Amino-3-(1-pyrazolyl)propanoic acid (FDB012598)

Structure for FDB012598 (L-2-Amino-3-(1-pyrazolyl)propanoic acid)