2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H33NO6S — CID 10365226

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10365226) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 10365226
• Molecular Formula: C21H33NO6S
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.20
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCCCCC(=O)C[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C21H33NO6S/c1-7-8-9-10-13(23)11-14-16(24)22-15(21(5,6)29-17(14)22)18(25)27-12-28-19(26)20(2,3)4/h14-15,17H,7-12H2,1-6H3/t14-,15+,17-/m1/s1
• InChIKey: IPBXYTFBPCGVTR-HLLBOEOZSA-N
• XLogP: 3.29
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10365226) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCC(=O)C[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is IPBXYTFBPCGVTR-HLLBOEOZSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-7-8-9-10-13(23)11-14-16(24)22-15(21(5,6)29-17(14)22)18(25)27-12-28-19(26)20(2,3)4/h14-15,17H,7-12H2,1-6H3/t14-,15+,17-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 427.56 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10365226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).