ChemFOnt: Showing chemical card for N-Acetyl-DL-homocysteine (CFc000234579)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:34 UTC

Chemfont ID

CFc000234579

Molecule Identification

Common Name

N-Acetyl-DL-homocysteine

Definition

N-Acetyl-DL-homocysteine 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 a small amount of articles have been published on N-Acetyl-DL-homocysteine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(1-Hydroxyethylidene)amino]-4-sulfanylbutanoate	HMDB
2-[(1-Hydroxyethylidene)amino]-4-sulphanylbutanoate	HMDB
2-[(1-Hydroxyethylidene)amino]-4-sulphanylbutanoic acid	HMDB

Chemical Formula

C₆H₁₁NO₃S

Average Molecular Weight

177.22

Monoisotopic Molecular Weight

177.045964392

IUPAC Name

2-acetamido-4-sulfanylbutanoic acid

Traditional Name

DL-homocysteine, N-acetyl-

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CCS)C(O)=O

InChI Identifier

InChI=1S/C6H11NO3S/c1-4(8)7-5(2-3-11)6(9)10/h5,11H,2-3H2,1H3,(H,7,8)(H,9,10)

InChI Key

REYLLNRLWCBKCM-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
Thia fatty acid
Fatty acyl
Fatty acid
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.69 g/L	ALOGPS
logP	0.27	ALOGPS
logP	-0.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-1.8	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	4	ChemAxon
Refractivity	42.38 m³·mol⁻¹	ChemAxon
Polarizability	17.5 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

HMDB0255054

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108348

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-DL-homocysteine (CFc000234579)

MOL for CFc000234579 (N-Acetyl-DL-homocysteine)

3D MOL for CFc000234579 (N-Acetyl-DL-homocysteine)

3D SDF for CFc000234579 (N-Acetyl-DL-homocysteine)

3D-SDF for CFc000234579 (N-Acetyl-DL-homocysteine)

PDB for CFc000234579 (N-Acetyl-DL-homocysteine)

3D PDB for CFc000234579 (N-Acetyl-DL-homocysteine)

SMILES for CFc000234579 (N-Acetyl-DL-homocysteine)

INCHI for CFc000234579 (N-Acetyl-DL-homocysteine)

Structure for CFc000234579 (N-Acetyl-DL-homocysteine)

3D Structure for CFc000234579 (N-Acetyl-DL-homocysteine)