ChemFOnt: Showing chemical card for N-Acetyl-3-(nitrosulfanyl)-L-valine (CFc000224288)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:38 UTC

Chemfont ID

CFc000224288

Molecule Identification

Common Name

N-Acetyl-3-(nitrosulfanyl)-L-valine

Definition

N-Acetyl-3-(nitrosulfanyl)-L-valine 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-3-(nitrosulfanyl)-L-valine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-3-(nitrosulphanyl)-L-valine	Generator

Chemical Formula

C₇H₁₂N₂O₅S

Average Molecular Weight

236.24

Monoisotopic Molecular Weight

236.046692668

IUPAC Name

2-acetamido-3-methyl-3-(nitrosulfanyl)butanoic acid

Traditional Name

2-acetamido-3-methyl-3-(nitrosulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(C(O)=O)C(C)(C)S[N+]([O-])=O

InChI Identifier

InChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)

InChI Key

GTMKBVNAJMQYKF-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

Valine or derivatives
N-acyl-alpha-amino acid
Methyl-branched fatty acid
Thia fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Acetamide
Organic nitro compound
Secondary carboxylic acid amide
Carboxamide group
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Sulfenyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
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	1.66 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.032	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.67 m³·mol⁻¹	ChemAxon
Polarizability	21.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244752

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10629308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21882149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-3-(nitrosulfanyl)-L-valine (CFc000224288)

MOL for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

3D MOL for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

3D SDF for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

3D-SDF for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

PDB for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

3D PDB for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

SMILES for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

INCHI for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

Structure for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)

3D Structure for CFc000224288 (N-Acetyl-3-(nitrosulfanyl)-L-valine)