4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N3O7S — CID 70512309

IUPAC4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCC1N=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2S1
InChIInChI=1S/C20H23N3O7S/c1-20(2,3)19(28)30-10-13-22-15(18(26)27)23-16(25)14(17(23)31-13)21-12(24)9-29-11-7-5-4-6-8-11/h4-8,13-14,17H,9-10H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyCVPQSZTWNPEUSC-UHFFFAOYSA-N
MW449.49 g/mol
LogP0.86
Rot. Bonds7

About 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70512309) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70512309
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCC1N=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2S1
InChIInChI=1S/C20H23N3O7S/c1-20(2,3)19(28)30-10-13-22-15(18(26)27)23-16(25)14(17(23)31-13)21-12(24)9-29-11-7-5-4-6-8-11/h4-8,13-14,17H,9-10H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyCVPQSZTWNPEUSC-UHFFFAOYSA-N
XLogP0.86
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate
CID 10454571
2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20558348
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
1-(2,2-dimethylpropanoyloxy)ethyl (6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67721719
(6S)-4-(chloromethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57108103
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
N-[(3R,5S)-3-(bromomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyacetamide
CID 54406204
(4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70543700
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135778761

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70512309) is 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)C(=O)OCC1N=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2S1.
What is the InChIKey of 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CVPQSZTWNPEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-20(2,3)19(28)30-10-13-22-15(18(26)27)23-16(25)14(17(23)31-13)21-12(24)9-29-11-7-5-4-6-8-11/h4-8,13-14,17H,9-10H2,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70512309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).