3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N6O6S — CID 22767745

About 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22767745) has the molecular formula C19H20N6O6S and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22767745
• Molecular Formula: C19H20N6O6S
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.12
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(CN=[N+]=[N-])cc3)C2SC1
• InChI: InChI=1S/C19H20N6O6S/c1-9(26)31-7-12-8-32-18-14(17(28)25(18)15(12)19(29)30)23-16(27)13(20)11-4-2-10(3-5-11)6-22-24-21/h2-5,13-14,18H,6-8,20H2,1H3,(H,23,27)(H,29,30)
• InChIKey: COPVQORMMRDTNG-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 187.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22767745) is 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(CN=[N+]=[N-])cc3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is COPVQORMMRDTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O6S/c1-9(26)31-7-12-8-32-18-14(17(28)25(18)15(12)19(29)30)23-16(27)13(20)11-4-2-10(3-5-11)6-22-24-21/h2-5,13-14,18H,6-8,20H2,1H3,(H,23,27)(H,29,30).

What are the key properties of 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.47 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-amino-2-[4-(azidomethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22767745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).