ChemFOnt: Showing chemical card for (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid (CFc000229584)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:25 UTC

Chemfont ID

CFc000229584

Molecule Identification

Common Name

(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid

Definition

(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate	Generator
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulphonylamino]propanoate	Generator
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulphonylamino]propanoic acid	Generator

Chemical Formula

C₂₂H₂₅N₅O₆S

Average Molecular Weight

487.53

Monoisotopic Molecular Weight

487.152554719

IUPAC Name

3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-2-(3-methylbenzenesulfonamido)propanoic acid

Traditional Name

3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-2-(3-methylbenzenesulfonamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O

InChI Identifier

InChI=1S/C22H25N5O6S/c1-13-3-2-4-17(9-13)34(31,32)27-19(22(29)30)12-25-20(28)11-16-10-18(26-33-16)14-5-7-15(8-6-14)21(23)24/h2-9,16,19,27H,10-12H2,1H3,(H3,23,24)(H,25,28)(H,29,30)

InChI Key

MZXCMCNTHWUWQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Toluene
Organosulfonic acid amide
Isoxazoline
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carboxamide group
Secondary carboxylic acid amide
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.84	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	11.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.77 m³·mol⁻¹	ChemAxon
Polarizability	49.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0250050

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24818212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49823751

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid (CFc000229584)

MOL for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D MOL for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D SDF for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D-SDF for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

PDB for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D PDB for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

SMILES for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

INCHI for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

Structure for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D Structure for CFc000229584 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)