ChemFOnt: Showing chemical card for Sulforaphane-N-acetyl-cysteine (CFc000220814)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:11 UTC

Chemfont ID

CFc000220814

Molecule Identification

Common Name

Sulforaphane-N-acetyl-cysteine

Definition

Sulforaphane-N-acetyl-cysteine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on Sulforaphane-N-acetyl-cysteine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulphoraphane-N-acetyl-cysteine	Generator
D,L-Sulphoraphane N-acetyl-L-cysteine	HMDB

Chemical Formula

C₁₁H₂₀N₂O₄S₃

Average Molecular Weight

340.47

Monoisotopic Molecular Weight

340.058520654

IUPAC Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

Traditional Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

CAS Registry Number

None

SMILES

[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1

InChI Key

IIHBKTCHILXGOT-KMYGYIBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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-L-alpha-amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240561)

Food

Vegetable

Cruciferous (HMDB: HMDB0240561)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	1.06	ALOGPS
logP	-0.72	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	4.52	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	10	ChemAxon
Refractivity	86.12 m³·mol⁻¹	ChemAxon
Polarizability	35.33 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

HMDB0240561

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093760

KNApSAcK ID

Not Available

Chemspider ID

29788097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71772353

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Sulforaphane-N-acetyl-cysteine (CFc000220814)

MOL for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

3D MOL for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

3D SDF for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

3D-SDF for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

PDB for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

3D PDB for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

SMILES for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

INCHI for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

Structure for CFc000220814 (Sulforaphane-N-acetyl-cysteine)

3D Structure for CFc000220814 (Sulforaphane-N-acetyl-cysteine)