2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H28N2O9S — CID 70508951

About 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70508951) has the molecular formula C23H28N2O9S and a molecular weight of 508.55 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70508951
• Molecular Formula: C23H28N2O9S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(NC(=O)COc3ccccc3)S(=O)[C@H]12
• InChI: InChI=1S/C23H28N2O9S/c1-13-16(21(28)33-12-34-22(29)23(2,3)4)25-19(27)17(31-5)20(25)35(30)18(13)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,17-18,20H,11-12H2,1-5H3,(H,24,26)/t17?,18?,20-,35?/m1/s1
• InChIKey: SCACESASTUPVBT-HXXZMLDOSA-N
• XLogP: 0.82
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70508951) is 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(NC(=O)COc3ccccc3)S(=O)[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SCACESASTUPVBT-HXXZMLDOSA-N. The full InChI is InChI=1S/C23H28N2O9S/c1-13-16(21(28)33-12-34-22(29)23(2,3)4)25-19(27)17(31-5)20(25)35(30)18(13)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,17-18,20H,11-12H2,1-5H3,(H,24,26)/t17?,18?,20-,35?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-methoxy-3-methyl-5,8-dioxo-4-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70508951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).