ChemFOnt: Showing chemical card for 2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid (CFc000139571)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:15 UTC

Chemfont ID

CFc000139571

Molecule Identification

Common Name

2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid

Definition

2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid 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. 2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetate	Generator
2-{[(2E)-1-hydroxy-3-methyl-4-(sulphooxy)but-2-en-1-ylidene]amino}acetate	Generator
2-{[(2E)-1-hydroxy-3-methyl-4-(sulphooxy)but-2-en-1-ylidene]amino}acetic acid	Generator

Chemical Formula

C₇H₁₁NO₇S

Average Molecular Weight

253.23

Monoisotopic Molecular Weight

253.025622872

IUPAC Name

2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid

Traditional Name

{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)COS(O)(=O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C7H11NO7S/c1-5(4-15-16(12,13)14)2-6(9)8-3-7(10)11/h2H,3-4H2,1H3,(H,8,9)(H,10,11)(H,12,13,14)/b5-2+

InChI Key

VRFFXSUFVHDGTR-GORDUTHDSA-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.38 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.34 m³·mol⁻¹	ChemAxon
Polarizability	22.32 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

HMDB0159163

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid (CFc000139571)

MOL for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

3D MOL for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

3D SDF for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

3D-SDF for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

PDB for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

3D PDB for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

SMILES for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

INCHI for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

Structure for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)

3D Structure for CFc000139571 (2-{[(2E)-1-hydroxy-3-methyl-4-(sulfooxy)but-2-en-1-ylidene]amino}acetic acid)