ChemFOnt: Showing chemical card for 2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid (CFc000161628)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:03 UTC

Chemfont ID

CFc000161628

Molecule Identification

Common Name

2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid

Definition

2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[N-(1-Carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoate	Generator
2-[N-(1-Carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulphooxy)benzoate	Generator
2-[N-(1-Carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulphooxy)benzoic acid	Generator

Chemical Formula

C₁₅H₂₀N₂O₈S

Average Molecular Weight

388.39

Monoisotopic Molecular Weight

388.094036786

IUPAC Name

2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid

Traditional Name

2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(C)(NC(=N)C1=C(C=CC(C)=C1OS(O)(=O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H20N2O8S/c1-7(2)15(4,14(20)21)17-12(16)10-9(13(18)19)6-5-8(3)11(10)25-26(22,23)24/h5-7H,1-4H3,(H2,16,17)(H,18,19)(H,20,21)(H,22,23,24)

InChI Key

HWGURRHOBREXMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Alpha-amino acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Toluene
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboximidamide
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.16 g/L	ALOGPS
logP	0.32	ALOGPS
logP	1.52	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.06 m³·mol⁻¹	ChemAxon
Polarizability	35.98 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

HMDB0181220

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-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid (CFc000161628)

MOL for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

3D MOL for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

3D SDF for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

3D-SDF for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

PDB for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

3D PDB for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

SMILES for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

INCHI for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

Structure for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)

3D Structure for CFc000161628 (2-[N-(1-carboxy-1,2-dimethylpropyl)carbamimidoyl]-4-methyl-3-(sulfooxy)benzoic acid)