ChemFOnt: Showing chemical card for 2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester (CFc000226558)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:54 UTC

Chemfont ID

CFc000226558

Molecule Identification

Common Name

2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester

Definition

5-Fluoro-AMB belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 5-Fluoro-AMB.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoate methyl ester	Generator
Methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate	MeSH

Chemical Formula

C₁₉H₂₆FN₃O₃

Average Molecular Weight

363.433

Monoisotopic Molecular Weight

363.195819872

IUPAC Name

methyl 2-{[1-(5-fluoropentyl)-1H-indazol-3-yl]formamido}-3-methylbutanoate

Traditional Name

methyl 2-{[1-(5-fluoropentyl)indazol-3-yl]formamido}-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)C

InChI Identifier

InChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)

InChI Key

SAFXSUZMRLTBMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Indazole-3-carboxamide
Benzopyrazole
Indazole
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Fatty acid ester
Fatty acyl
Benzenoid
Azole
Heteroaromatic compound
Methyl ester
Pyrazole
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Alkyl halide
Alkyl fluoride
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.036 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.18	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.95 m³·mol⁻¹	ChemAxon
Polarizability	39.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52084143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102333975

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester (CFc000226558)

MOL for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

3D MOL for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

3D SDF for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

3D-SDF for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

PDB for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

3D PDB for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

SMILES for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

INCHI for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

Structure for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)

3D Structure for CFc000226558 (2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester)