ChemFOnt: Showing chemical card for (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid (CFc000225964)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:49 UTC

Chemfont ID

CFc000225964

Molecule Identification

Common Name

(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid

Definition

(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoate	Generator

Chemical Formula

C₅H₉FN₂O₃

Average Molecular Weight

164.136

Monoisotopic Molecular Weight

164.059720321

IUPAC Name

2-amino-4-carbamoyl-4-fluorobutanoic acid

Traditional Name

2-amino-4-carbamoyl-4-fluorobutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(F)C(N)=O)C(O)=O

InChI Identifier

InChI=1S/C5H9FN2O3/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)

InChI Key

PGEYFCBAWGQSGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
Halogenated fatty acid
Fatty amide
Fatty acid
Fatty acyl
Carboxamide group
Primary carboxylic acid amide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary amine
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Alkyl fluoride
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	41.7 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.1	ChemAxon
logS	-0.59	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.87 m³·mol⁻¹	ChemAxon
Polarizability	13.84 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

External Links

HMDB ID

HMDB0246428

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2018965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2737323

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid (CFc000225964)

MOL for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

3D MOL for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

3D SDF for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

3D-SDF for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

PDB for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

3D PDB for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

SMILES for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

INCHI for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

Structure for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

3D Structure for CFc000225964 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)