3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate

C22H25BrN2O6S — CID 54208974

About 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate

3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate (PubChem CID 54208974) has the molecular formula C22H25BrN2O6S and a molecular weight of 525.42 g/mol. Its IUPAC name is 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
• PubChem CID: 54208974
• Molecular Formula: C22H25BrN2O6S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.06
• IUPAC Name: 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)C1C(C(=O)OCCBr)=CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C22H25BrN2O6S/c1-22(2,3)31-21(29)17-14(20(28)30-10-9-23)12-32-19-16(18(27)25(17)19)24-15(26)11-13-7-5-4-6-8-13/h4-8,12,16-17,19H,9-11H2,1-3H3,(H,24,26)/t16?,17?,19-/m0/s1
• InChIKey: PUOPHADQDNVPOQ-TVPLGVNVSA-N
• XLogP: 2.16
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?

The IUPAC name of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate (CID 54208974) is 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate.

What is the SMILES notation for 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?

The canonical SMILES for 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate is CC(C)(C)OC(=O)C1C(C(=O)OCCBr)=CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?

The InChIKey is PUOPHADQDNVPOQ-TVPLGVNVSA-N. The full InChI is InChI=1S/C22H25BrN2O6S/c1-22(2,3)31-21(29)17-14(20(28)30-10-9-23)12-32-19-16(18(27)25(17)19)24-15(26)11-13-7-5-4-6-8-13/h4-8,12,16-17,19H,9-11H2,1-3H3,(H,24,26)/t16?,17?,19-/m0/s1.

What are the key properties of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?

3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate has a molecular weight of 525.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate is sourced from PubChem (CID 54208974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).