2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H30N2O7S — CID 160795058

About 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 160795058) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 160795058
• Molecular Formula: C24H30N2O7S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.18
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=O)Nc1ccc(SCC2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C(C(C)O)C3C2)cc1
• InChI: InChI=1S/C24H30N2O7S/c1-13(27)19-18-10-15(11-34-17-8-6-16(7-9-17)25-14(2)28)20(26(18)21(19)29)22(30)32-12-33-23(31)24(3,4)5/h6-9,13,18-19,27H,10-12H2,1-5H3,(H,25,28)
• InChIKey: SCIGPMGALNGWGN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 160795058) is 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)Nc1ccc(SCC2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C(C(C)O)C3C2)cc1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SCIGPMGALNGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-13(27)19-18-10-15(11-34-17-8-6-16(7-9-17)25-14(2)28)20(26(18)21(19)29)22(30)32-12-33-23(31)24(3,4)5/h6-9,13,18-19,27H,10-12H2,1-5H3,(H,25,28).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 160795058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).