ChemFOnt: Showing chemical card for 3-Amino-3-fluoropropanoic acid (CFc000237602)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:05 UTC

Chemfont ID

CFc000237602

Molecule Identification

Common Name

3-Amino-3-fluoropropanoic acid

Definition

3-amino-3-fluoropropanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-amino-3-fluoropropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-3-fluoropropanoate	Generator

Chemical Formula

C₃H₆FNO₂

Average Molecular Weight

107.084

Monoisotopic Molecular Weight

107.0382566

IUPAC Name

3-amino-3-fluoropropanoic acid

Traditional Name

3-amino-3-fluoropropanoic acid

CAS Registry Number

Not Available

SMILES

NC(F)CC(O)=O

InChI Identifier

InChI=1S/C3H6FNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7)

InChI Key

FTXPZLMYYLMDIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
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	136 g/L	ALOGPS
logP	-3	ALOGPS
logP	-1.5	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	4.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	20.35 m³·mol⁻¹	ChemAxon
Polarizability	8.69 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

HMDB0258078

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11325500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22311168

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Amino-3-fluoropropanoic acid (CFc000237602)

MOL for CFc000237602 (3-Amino-3-fluoropropanoic acid)

3D MOL for CFc000237602 (3-Amino-3-fluoropropanoic acid)

3D SDF for CFc000237602 (3-Amino-3-fluoropropanoic acid)

3D-SDF for CFc000237602 (3-Amino-3-fluoropropanoic acid)

PDB for CFc000237602 (3-Amino-3-fluoropropanoic acid)

3D PDB for CFc000237602 (3-Amino-3-fluoropropanoic acid)

SMILES for CFc000237602 (3-Amino-3-fluoropropanoic acid)

INCHI for CFc000237602 (3-Amino-3-fluoropropanoic acid)

Structure for CFc000237602 (3-Amino-3-fluoropropanoic acid)

3D Structure for CFc000237602 (3-Amino-3-fluoropropanoic acid)