ChemFOnt: Showing chemical card for Iberin-N-acetyl-cysteine (CFc000220788)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:09 UTC

Chemfont ID

CFc000220788

Molecule Identification

Common Name

Iberin-N-acetyl-cysteine

Definition

Iberin-N-acetyl-cysteine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Iberin-N-acetyl-cysteine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(1-Hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoate	HMDB
2-[(1-Hydroxyethylidene)amino]-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propanoate	HMDB
2-[(1-Hydroxyethylidene)amino]-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propanoic acid	HMDB

Chemical Formula

C₁₀H₁₈N₂O₄S₃

Average Molecular Weight

326.44

Monoisotopic Molecular Weight

326.04287059

IUPAC Name

2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

Traditional Name

2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

CAS Registry Number

None

SMILES

CC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)

InChI Key

RBVJIAJZFANPKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Fatty acid
Acetamide
Dithiocarbamic acid ester
Sulfoxide
Secondary carboxylic acid amide
Carboxamide group
Sulfenyl compound
Sulfinyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240535)

Food

Vegetable

Cruciferous (HMDB: HMDB0240535)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-1.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.47 m³·mol⁻¹	ChemAxon
Polarizability	33.13 Å³	ChemAxon
Number of Rings	0	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

HMDB0240535

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093729

KNApSAcK ID

Not Available

Chemspider ID

28557610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78068908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Iberin-N-acetyl-cysteine (CFc000220788)

MOL for CFc000220788 (Iberin-N-acetyl-cysteine)

3D MOL for CFc000220788 (Iberin-N-acetyl-cysteine)

3D SDF for CFc000220788 (Iberin-N-acetyl-cysteine)

3D-SDF for CFc000220788 (Iberin-N-acetyl-cysteine)

PDB for CFc000220788 (Iberin-N-acetyl-cysteine)

3D PDB for CFc000220788 (Iberin-N-acetyl-cysteine)

SMILES for CFc000220788 (Iberin-N-acetyl-cysteine)

INCHI for CFc000220788 (Iberin-N-acetyl-cysteine)

Structure for CFc000220788 (Iberin-N-acetyl-cysteine)

3D Structure for CFc000220788 (Iberin-N-acetyl-cysteine)