ChemFOnt: Showing chemical card for 2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid (CFc000161635)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:04 UTC

Chemfont ID

CFc000161635

Molecule Identification

Common Name

2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid

Definition

Based on a literature review very few articles have been published on 2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoate	Generator
2-(N-{1-carboxy-2-methyl-1-[(sulphooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoate	Generator
2-(N-{1-carboxy-2-methyl-1-[(sulphooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid	Generator

Chemical Formula

C₁₅H₂₀N₂O₈S

Average Molecular Weight

388.39

Monoisotopic Molecular Weight

388.094036786

IUPAC Name

2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid

Traditional Name

2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H20N2O8S/c1-8(2)15(14(20)21,7-25-26(22,23)24)17-12(16)11-6-9(3)4-5-10(11)13(18)19/h4-6,8H,7H2,1-3H3,(H2,16,17)(H,18,19)(H,20,21)(H,22,23,24)

InChI Key

MZNCGTCPYLGWKM-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	0.12	ALOGPS
logP	1.31	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	9.16	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	8	ChemAxon
Refractivity	100.63 m³·mol⁻¹	ChemAxon
Polarizability	36.82 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

HMDB0181227

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-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid (CFc000161635)

MOL for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

3D MOL for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

3D SDF for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

3D-SDF for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

PDB for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

3D PDB for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

SMILES for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

INCHI for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

Structure for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)

3D Structure for CFc000161635 (2-(N-{1-carboxy-2-methyl-1-[(sulfooxy)methyl]propyl}carbamimidoyl)-4-methylbenzoic acid)