ChemFOnt: Showing chemical card for N-Acetyl-S-(3-hydroxypropyl)cysteine (CFc000225442)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:49 UTC

Chemfont ID

CFc000225442

Molecule Identification

Common Name

N-Acetyl-S-(3-hydroxypropyl)cysteine

Definition

N-Acetyl-S-(3-hydroxypropyl)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 N-Acetyl-S-(3-hydroxypropyl)cysteine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₅NO₄S

Average Molecular Weight

221.27

Monoisotopic Molecular Weight

221.072179141

IUPAC Name

2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid

Traditional Name

2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSCCCO)C(O)=O

InChI Identifier

InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)

InChI Key

FMWPQZPFBAHHMB-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
Carboxamide group
Secondary carboxylic acid amide
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.49 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.53 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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

HMDB0245906

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2616726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3371179

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-S-(3-hydroxypropyl)cysteine (CFc000225442)

MOL for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D MOL for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D SDF for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D-SDF for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

PDB for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D PDB for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

SMILES for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

INCHI for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

Structure for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D Structure for CFc000225442 (N-Acetyl-S-(3-hydroxypropyl)cysteine)