(4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H23N3O10S — CID 22798048

About (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22798048) has the molecular formula C25H23N3O10S and a molecular weight of 557.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22798048
• Molecular Formula: C25H23N3O10S
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.11
• IUPAC Name: (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@@H]2S(=O)C1
• InChI: InChI=1S/C25H23N3O10S/c1-15(29)36-12-17-14-39(35)24-21(26-20(30)13-37-19-5-3-2-4-6-19)23(31)27(24)22(17)25(32)38-11-16-7-9-18(10-8-16)28(33)34/h2-10,21,24H,11-14H2,1H3,(H,26,30)/t21?,24-,39?/m0/s1
• InChIKey: TVXKLTSZORFFAJ-LHCUUUFGSA-N
• XLogP: 0.95
• TPSA: 171.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22798048) is (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@@H]2S(=O)C1.

What is the InChIKey of (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TVXKLTSZORFFAJ-LHCUUUFGSA-N. The full InChI is InChI=1S/C25H23N3O10S/c1-15(29)36-12-17-14-39(35)24-21(26-20(30)13-37-19-5-3-2-4-6-19)23(31)27(24)22(17)25(32)38-11-16-7-9-18(10-8-16)28(33)34/h2-10,21,24H,11-14H2,1H3,(H,26,30)/t21?,24-,39?/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 557.54 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22798048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).