ChemFOnt: Showing chemical card for N-Acetyl-S-(N-methylcarbamoyl)cysteine (CFc000022767)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:15:13 UTC

Chemfont ID

CFc000022767

Molecule Identification

Common Name

N-Acetyl-S-(N-methylcarbamoyl)cysteine

Definition

N-acetyl-s-(n-methylcarbamoyl)cysteine belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AMCC	HMDB
N-AMCC	HMDB
S-(N-Methylcarbamoyl)-N-acetylcysteine	HMDB
SNMCN-Acetylcysteine	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulfanyl]propanoate	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulphanyl]propanoate	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulphanyl]propanoic acid	HMDB
N-Acetyl-S-(N-methylcarbamoyl)cysteine	KEGG

Chemical Formula

C₇H₁₂N₂O₄S

Average Molecular Weight

220.246

Monoisotopic Molecular Weight

220.051777572

IUPAC Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-[(methyl-C-hydroxycarbonimidoyl)sulfanyl]propanoic acid

Traditional Name

AMCC

CAS Registry Number

103974-29-4

SMILES

[H][C@@](CSC(O)=NC)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

InChI Key

MXRPNYMMDLFYDL-YFKPBYRVSA-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
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Imine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl-amino acid (CHEBI:2355 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0041942)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.56	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	4.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.75 m³·mol⁻¹	ChemAxon
Polarizability	21.15 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

HMDB0041942

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111679

KNApSAcK ID

Not Available

Chemspider ID

97289

KEGG Compound ID

C11490

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108218

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-(N-methylcarbamoyl)cysteine (CFc000022767)

MOL for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D MOL for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D SDF for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D-SDF for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

PDB for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D PDB for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

SMILES for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

INCHI for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

Structure for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)

3D Structure for CFc000022767 (N-Acetyl-S-(N-methylcarbamoyl)cysteine)