(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H25N3O9S — CID 54010568

About (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54010568) has the molecular formula C22H25N3O9S and a molecular weight of 507.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54010568
• Molecular Formula: C22H25N3O9S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.13
• IUPAC Name: (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)NCCSC1CC2C(C3(C)COC(=O)O3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H25N3O9S/c1-12(26)23-7-8-35-16-9-15-17(22(2)11-33-21(29)34-22)19(27)24(15)18(16)20(28)32-10-13-3-5-14(6-4-13)25(30)31/h3-6,15-18H,7-11H2,1-2H3,(H,23,26)
• InChIKey: KSBAJSGJAZNTHQ-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	1.40
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54010568) is (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NCCSC1CC2C(C3(C)COC(=O)O3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is KSBAJSGJAZNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O9S/c1-12(26)23-7-8-35-16-9-15-17(22(2)11-33-21(29)34-22)19(27)24(15)18(16)20(28)32-10-13-3-5-14(6-4-13)25(30)31/h3-6,15-18H,7-11H2,1-2H3,(H,23,26).

What are the key properties of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 507.52 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54010568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).