ChemFOnt: Showing chemical card for 2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid (CFc000109789)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:44 UTC

Chemfont ID

CFc000109789

Molecule Identification

Common Name

2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid

Definition

2-{[(2h-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2h-1,3-benzodioxole-5-carboxylic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₁₀H₉NO₅

Average Molecular Weight

223.184

Monoisotopic Molecular Weight

223.048072394

IUPAC Name

2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid

Traditional Name

{[2H-1,3-benzodioxol-5-yl(hydroxy)methylidene]amino}acetic acid

CAS Registry Number

None

SMILES

OC(=O)CN=C(O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)

InChI Key

FWHKWFNOFSQUIU-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
Benzodioxole
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Acetal
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129380)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	0.27	ALOGPS
logP	0.85	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	1.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.41 m³·mol⁻¹	ChemAxon
Polarizability	21.02 Å³	ChemAxon
Number of Rings	2	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

HMDB0129380

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1742100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2331949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid (CFc000109789)

MOL for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

3D MOL for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

3D SDF for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

3D-SDF for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

PDB for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

3D PDB for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

SMILES for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

INCHI for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

Structure for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)

3D Structure for CFc000109789 (2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid)