ChemFOnt: Showing chemical card for 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid (CFc000229588)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:25 UTC

Chemfont ID

CFc000229588

Molecule Identification

Common Name

3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid

Definition

3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propionic acid	ChEBI
3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propionate	Generator
3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate	Generator

Chemical Formula

C₁₅H₂₃NO₄

Average Molecular Weight

281.352

Monoisotopic Molecular Weight

281.162708225

IUPAC Name

3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoic acid

Traditional Name

3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=C(CCC(O)=O)C=C1

InChI Identifier

InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)

InChI Key

ILSCWPMGTDPATI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Amino acid
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:143310 )
ethanolamines (CHEBI:143310 )
carboxylic acid (CHEBI:143310 )

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	0.32 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-0.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.28 m³·mol⁻¹	ChemAxon
Polarizability	31.72 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

External Links

HMDB ID

HMDB0250054

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133620

PDB ID

Not Available

ChEBI ID

143310

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid (CFc000229588)

MOL for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D MOL for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D SDF for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D-SDF for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

PDB for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D PDB for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

SMILES for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

INCHI for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

Structure for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D Structure for CFc000229588 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)