ChemFOnt: Showing chemical card for 3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid (CFc000156988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:23 UTC

Chemfont ID

CFc000156988

Molecule Identification

Common Name

3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid

Definition

Based on a literature review very few articles have been published on 3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoate	Generator
3-{[3,3-dimethyl-4-(sulphooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoate	Generator
3-{[3,3-dimethyl-4-(sulphooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid	Generator

Chemical Formula

C₂₀H₃₀N₂O₉S

Average Molecular Weight

474.53

Monoisotopic Molecular Weight

474.167201728

IUPAC Name

3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid

Traditional Name

3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CC=CC=C1)N=C(O)C(CC(O)=O)NCCC(C)(C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C20H30N2O9S/c1-20(2,13-31-32(27,28)29)9-10-21-15(12-17(23)24)18(25)22-16(19(26)30-3)11-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3,(H,22,25)(H,23,24)(H,27,28,29)

InChI Key

RLOMLGNXFMLZTD-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	0.097 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	0.75	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	113.18 m³·mol⁻¹	ChemAxon
Polarizability	46.66 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

HMDB0176580

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 3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid (CFc000156988)

MOL for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

3D MOL for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

3D SDF for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

3D-SDF for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

PDB for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

3D PDB for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

SMILES for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

INCHI for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

Structure for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)

3D Structure for CFc000156988 (3-{[3,3-dimethyl-4-(sulfooxy)butyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoic acid)