ChemFOnt: Showing chemical card for 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CFc000237687)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:15 UTC

Chemfont ID

CFc000237687

Molecule Identification

Common Name

3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid

Definition

3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid, also known as W146 CPD or 2-amino-N-(3-hexylphenyl)-4-phosphonobutanimidate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonate	Generator
2-Amino-N-(3-hexylphenyl)-4-phosphonobutanimidate	HMDB
W146 CPD	HMDB

Chemical Formula

C₁₆H₂₇N₂O₄P

Average Molecular Weight

342.376

Monoisotopic Molecular Weight

342.170844355

IUPAC Name

{3-amino-3-[(3-hexylphenyl)carbamoyl]propyl}phosphonic acid

Traditional Name

3-amino-3-[(3-hexylphenyl)carbamoyl]propylphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1=CC(NC(=O)C(N)CCP(O)(O)=O)=CC=C1

InChI Identifier

InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)

InChI Key

FWJRVGZWNDOOFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

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 acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Anilide
N-arylamide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Organophosphonic acid
Organophosphonic acid derivative
Carboxamide group
Secondary carboxylic acid amide
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organophosphorus compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.07 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	92.27 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	1	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

HMDB0258163

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21375282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CFc000237687)

MOL for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

3D MOL for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

3D SDF for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

3D-SDF for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

PDB for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

3D PDB for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

SMILES for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

INCHI for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

Structure for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)

3D Structure for CFc000237687 (3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid)