ChemFOnt: Showing chemical card for (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid (CFc000222964)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:13 UTC

Chemfont ID

CFc000222964

Molecule Identification

Common Name

(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid

Definition

SCHEMBL2853312 belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on SCHEMBL2853312.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoate	Generator
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulphanylbutanoate	Generator
(2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulphanylbutanoic acid	Generator

Chemical Formula

C₇H₁₂N₂O₄S

Average Molecular Weight

220.24

Monoisotopic Molecular Weight

220.051778048

IUPAC Name

2-amino-3-methyl-3-[(2-nitrosoacetyl)sulfanyl]butanoic acid

Traditional Name

2-amino-3-methyl-3-[(2-nitrosoacetyl)sulfanyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(SC(=O)CN=O)C(N)C(O)=O

InChI Identifier

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

InChI Key

LPQSWWYVVYRQCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
Methyl-branched fatty acid
Thia fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Organic nitroso compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
C-nitroso compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	7.09 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.97 m³·mol⁻¹	ChemAxon
Polarizability	20.14 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

HMDB0242714

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11258903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22242589

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid (CFc000222964)

MOL for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D MOL for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D SDF for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D-SDF for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

PDB for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D PDB for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

SMILES for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

INCHI for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

Structure for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)

3D Structure for CFc000222964 ((2R)-2-Amino-3-methyl-3-(2-nitrosoacetyl)sulfanylbutanoic acid)