2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H26N2O9 — CID 131712816

About 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131712816) has the molecular formula C23H26N2O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 131712816
• Molecular Formula: C23H26N2O9
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=O)[C@@H]21
• InChI: InChI=1S/C23H26N2O9/c1-13-16(19(28)33-12-34-21(30)22(2,3)4)25-18(17(13)27)23(31-5,20(25)29)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,18H,11-12H2,1-5H3,(H,24,26)/t18-,23?/m1/s1
• InChIKey: ZVKSHFYSDQOVFI-FKSKYRLFSA-N
• XLogP: 0.68
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	0.68
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 (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131712816) is 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=O)[C@@H]21.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is ZVKSHFYSDQOVFI-FKSKYRLFSA-N. The full InChI is InChI=1S/C23H26N2O9/c1-13-16(19(28)33-12-34-21(30)22(2,3)4)25-18(17(13)27)23(31-5,20(25)29)24-15(26)11-32-14-9-7-6-8-10-14/h6-10,18H,11-12H2,1-5H3,(H,24,26)/t18-,23?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 474.47 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5S)-6-methoxy-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131712816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).