ChemFOnt: Showing chemical card for ({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid (CFc000125606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:27 UTC

Chemfont ID

CFc000125606

Molecule Identification

Common Name

({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid

Definition

({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review very few articles have been published on ({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonate	Generator
({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulphonate	Generator
({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₂₁H₂₇NO₇S

Average Molecular Weight

437.51

Monoisotopic Molecular Weight

437.150823387

IUPAC Name

({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid

Traditional Name

{1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(O)CNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H27NO7S/c1-16(23)13-22-14-18(29-30(25,26)27)15-28-21-10-6-5-9-19(21)20(24)12-11-17-7-3-2-4-8-17/h2-10,16,18,22-23H,11-15H2,1H3,(H,25,26,27)

InChI Key

KTRUKXDYAQHDKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Alkyl-phenylketone
Butyrophenone
Phenylketone
Phenol ether
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Benzoyl
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Monocyclic benzene moiety
Sulfuric acid monoester
Organic sulfuric acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Ketone
Secondary aliphatic amine
Ether
Secondary amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	0.53	ALOGPS
logP	1.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	111.64 m³·mol⁻¹	ChemAxon
Polarizability	45.3 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

HMDB0145197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid (CFc000125606)

MOL for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

PDB for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

SMILES for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

INCHI for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

Structure for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000125606 (({1-[(2-hydroxypropyl)amino]-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl}oxy)sulfonic acid)