1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H31BrN2O9S — CID 54504854

About 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54504854) has the molecular formula C22H31BrN2O9S and a molecular weight of 579.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54504854
• Molecular Formula: C22H31BrN2O9S
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.09
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCCOCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)CC(=O)CBr)[C@@H]2SC1
• InChI: InChI=1S/C22H31BrN2O9S/c1-12(34-21(30)22(2,3)4)33-20(29)17-13(10-32-7-6-31-5)11-35-19-16(18(28)25(17)19)24-15(27)8-14(26)9-23/h12,16,19H,6-11H2,1-5H3,(H,24,27)/t12?,16?,19-/m0/s1
• InChIKey: YEYPABSJNQPCPM-ZXNWCJJNSA-N
• XLogP: 1.14
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54504854) is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCCOCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)CC(=O)CBr)[C@@H]2SC1.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YEYPABSJNQPCPM-ZXNWCJJNSA-N. The full InChI is InChI=1S/C22H31BrN2O9S/c1-12(34-21(30)22(2,3)4)33-20(29)17-13(10-32-7-6-31-5)11-35-19-16(18(28)25(17)19)24-15(27)8-14(26)9-23/h12,16,19H,6-11H2,1-5H3,(H,24,27)/t12?,16?,19-/m0/s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 579.47 g/mol, XLogP of 1.14, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54504854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).