2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C16H22N4O5S3 — CID 70387782

About 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70387782) has the molecular formula C16H22N4O5S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70387782
• Molecular Formula: C16H22N4O5S3
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.08
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1(CSc2ncns2)CS[C@@H]2C(N)C(=O)N2C1
• InChI: InChI=1S/C16H22N4O5S3/c1-15(2,3)12(22)24-8-25-13(23)16(6-27-14-18-7-19-28-14)4-20-10(21)9(17)11(20)26-5-16/h7,9,11H,4-6,8,17H2,1-3H3/t9?,11-,16?/m1/s1
• InChIKey: FFIPZGYXLQXPDG-JRKQCGKRSA-N
• XLogP: 0.95
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70387782) is 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1(CSc2ncns2)CS[C@@H]2C(N)C(=O)N2C1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is FFIPZGYXLQXPDG-JRKQCGKRSA-N. The full InChI is InChI=1S/C16H22N4O5S3/c1-15(2,3)12(22)24-8-25-13(23)16(6-27-14-18-7-19-28-14)4-20-10(21)9(17)11(20)26-5-16/h7,9,11H,4-6,8,17H2,1-3H3/t9?,11-,16?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 446.58 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70387782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).