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

C23H30N2O9S2 — CID 71546398

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

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 71546398) has the molecular formula C23H30N2O9S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-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-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 71546398
• Molecular Formula: C23H30N2O9S2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NS(=O)(=O)CC(=O)OCc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C23H30N2O9S2/c1-22(2,3)21(29)34-13-33-20(28)17-23(4,5)35-19-16(18(27)25(17)19)24-36(30,31)12-15(26)32-11-14-9-7-6-8-10-14/h6-10,16-17,19,24H,11-13H2,1-5H3/t16-,17+,19-/m1/s1
• InChIKey: URNNBDURLCDWMW-ZIFCJYIRSA-N
• XLogP: 1.17
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-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-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 71546398) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-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-oxo-2-phenylmethoxyethyl)sulfonylamino]-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-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NS(=O)(=O)CC(=O)OCc3ccccc3)[C@H]2SC1(C)C.

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

The InChIKey is URNNBDURLCDWMW-ZIFCJYIRSA-N. The full InChI is InChI=1S/C23H30N2O9S2/c1-22(2,3)21(29)34-13-33-20(28)17-23(4,5)35-19-16(18(27)25(17)19)24-36(30,31)12-15(26)32-11-14-9-7-6-8-10-14/h6-10,16-17,19,24H,11-13H2,1-5H3/t16-,17+,19-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 71546398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).