acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H24N2O8S — CID 154414307

About acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154414307) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154414307
• Molecular Formula: C21H24N2O8S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.13
• IUPAC Name: acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCOC(=O)C1=C(O)CS[C@@H]2C(NC(=O)COc3ccc(C(C)C)cc3)C(=O)N12
• InChI: InChI=1S/C21H24N2O8S/c1-11(2)13-4-6-14(7-5-13)29-8-16(26)22-17-19(27)23-18(15(25)9-32-20(17)23)21(28)31-10-30-12(3)24/h4-7,11,17,20,25H,8-10H2,1-3H3,(H,22,26)/t17?,20-/m1/s1
• InChIKey: DPYMVCVSDDJWNW-UUSAFJCLSA-N
• XLogP: 1.42
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154414307) is acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCOC(=O)C1=C(O)CS[C@@H]2C(NC(=O)COc3ccc(C(C)C)cc3)C(=O)N12.

What is the InChIKey of acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DPYMVCVSDDJWNW-UUSAFJCLSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-11(2)13-4-6-14(7-5-13)29-8-16(26)22-17-19(27)23-18(15(25)9-32-20(17)23)21(28)31-10-30-12(3)24/h4-7,11,17,20,25H,8-10H2,1-3H3,(H,22,26)/t17?,20-/m1/s1.

What are the key properties of acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154414307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).