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

C24H30N2O8S — CID 67721719

About 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

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 (PubChem CID 67721719) has the molecular formula C24H30N2O8S and a molecular weight of 506.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67721719
• Molecular Formula: C24H30N2O8S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.17
• IUPAC Name: 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
• SMILES: COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C24H30N2O8S/c1-14(34-23(30)24(2,3)4)33-22(29)19-15(11-31-5)13-35-21-18(20(28)26(19)21)25-17(27)12-32-16-9-7-6-8-10-16/h6-10,14,18,21H,11-13H2,1-5H3,(H,25,27)/t14?,18?,21-/m1/s1
• InChIKey: BWZZQUDXEPADRH-JCPMGCNXSA-N
• XLogP: 1.84
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	1.84
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1.

What is the InChIKey of 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?

The InChIKey is BWZZQUDXEPADRH-JCPMGCNXSA-N. The full InChI is InChI=1S/C24H30N2O8S/c1-14(34-23(30)24(2,3)4)33-22(29)19-15(11-31-5)13-35-21-18(20(28)26(19)21)25-17(27)12-32-16-9-7-6-8-10-16/h6-10,14,18,21H,11-13H2,1-5H3,(H,25,27)/t14?,18?,21-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 506.58 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67721719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).