ChemFOnt: Showing chemical card for 2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000130857)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:35 UTC

Chemfont ID

CFc000130857

Molecule Identification

Common Name

2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid

Definition

2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]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-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₁₀H₁₁NO₅

Average Molecular Weight

225.2

Monoisotopic Molecular Weight

225.063722458

IUPAC Name

2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid

Traditional Name

{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C10H11NO5/c1-5-2-6(12)3-7(13)9(5)10(16)11-4-8(14)15/h2-3,12-13H,4H2,1H3,(H,11,16)(H,14,15)

InChI Key

XRJYAJWJKDMDFR-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
M-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	1	ALOGPS
logP	1.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	1.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.64 m³·mol⁻¹	ChemAxon
Polarizability	21.47 Å³	ChemAxon
Number of Rings	1	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

HMDB0150448

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-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000130857)

MOL for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

3D MOL for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

3D SDF for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

3D-SDF for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

PDB for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

3D PDB for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

SMILES for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

INCHI for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

Structure for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)

3D Structure for CFc000130857 (2-{[(2,4-dihydroxy-6-methylphenyl)(hydroxy)methylidene]amino}acetic acid)