ChemFOnt: Showing chemical card for 2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid (CFc000125666)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:33 UTC

Chemfont ID

CFc000125666

Molecule Identification

Common Name

2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid

Definition

2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic 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 2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoate	Generator
2-Benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulphooxy)butanoate	Generator
2-Benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulphooxy)butanoic acid	Generator

Chemical Formula

C₁₉H₂₅NO₇S

Average Molecular Weight

411.47

Monoisotopic Molecular Weight

411.135173323

IUPAC Name

2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid

Traditional Name

2-benzyl-4-(octahydroisoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=CC=C1)C(OS(O)(=O)=O)C(=O)N1CC2CCCCC2C1

InChI Identifier

InChI=1S/C19H25NO7S/c21-18(20-11-14-8-4-5-9-15(14)12-20)17(27-28(24,25)26)16(19(22)23)10-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12H2,(H,22,23)(H,24,25,26)

InChI Key

JAIYEBQXBKUCAY-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
Isoindoline
Isoindole
Isoindole or derivatives
N-acylpyrrolidine
Monosaccharide
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Pyrrolidine
Organic sulfuric acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145257)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.46	ALOGPS
logP	2.26	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.64 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0145257

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 2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid (CFc000125666)

MOL for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

3D MOL for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

3D SDF for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

3D-SDF for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

PDB for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

3D PDB for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

SMILES for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

INCHI for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

Structure for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)

3D Structure for CFc000125666 (2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxo-3-(sulfooxy)butanoic acid)