ChemFOnt: Showing chemical card for 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid (CFc000224007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:07 UTC

Chemfont ID

CFc000224007

Molecule Identification

Common Name

7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid

Definition

7-[(2-benzyl-1-hydroxy-3-sulfanylpropylidene)amino]heptanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 7-[(2-benzyl-1-hydroxy-3-sulfanylpropylidene)amino]heptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[(2-Benzyl-1-hydroxy-3-sulfanylpropylidene)amino]heptanoate	Generator
7-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]heptanoate	Generator
7-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]heptanoic acid	Generator
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoate	Generator
7-[(2-Benzyl-3-sulphanylpropanoyl)amino]heptanoate	Generator
7-[(2-Benzyl-3-sulphanylpropanoyl)amino]heptanoic acid	Generator
7-((2-(Mercaptomethyl)-1-oxo-3-phenylpropyl)amino)heptanoic acid	MeSH

Chemical Formula

C₁₇H₂₅NO₃S

Average Molecular Weight

323.45

Monoisotopic Molecular Weight

323.155514843

IUPAC Name

7-(2-benzyl-3-sulfanylpropanamido)heptanoic acid

Traditional Name

7-(2-benzyl-3-sulfanylpropanamido)heptanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCNC(=O)C(CS)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)

InChI Key

KJVKOEVEFLXJES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Monocyclic benzene moiety
Fatty amide
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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	0.016 g/L	ALOGPS
logP	3.35	ALOGPS
logP	3.32	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	90.41 m³·mol⁻¹	ChemAxon
Polarizability	36.59 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

HMDB0244471

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129608

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid (CFc000224007)

MOL for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D MOL for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D SDF for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D-SDF for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

PDB for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D PDB for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

SMILES for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

INCHI for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

Structure for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D Structure for CFc000224007 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)