3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid

C24H25ClN2O10S — CID 54166567

About 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid

3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid (PubChem CID 54166567) has the molecular formula C24H25ClN2O10S and a molecular weight of 568.99 g/mol. Its IUPAC name is 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid
• PubChem CID: 54166567
• Molecular Formula: C24H25ClN2O10S
• Molecular Weight: 568.99 g/mol
• Exact Mass: 568.09
• IUPAC Name: 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid
• SMILES: CCC(=O)OCOC(=O)C1=C(COC(C)=O)CSC2C(NC(=O)C(C(=O)O)c3ccc(CCl)cc3)C(=O)N12
• InChI: InChI=1S/C24H25ClN2O10S/c1-3-16(29)36-11-37-24(34)19-15(9-35-12(2)28)10-38-22-18(21(31)27(19)22)26-20(30)17(23(32)33)14-6-4-13(8-25)5-7-14/h4-7,17-18,22H,3,8-11H2,1-2H3,(H,26,30)(H,32,33)
• InChIKey: OSAYJUQPIZOFDG-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 165.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.99
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid?

The IUPAC name of 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid (CID 54166567) is 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid is CCC(=O)OCOC(=O)C1=C(COC(C)=O)CSC2C(NC(=O)C(C(=O)O)c3ccc(CCl)cc3)C(=O)N12.

What is the InChIKey of 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid?

The InChIKey is OSAYJUQPIZOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O10S/c1-3-16(29)36-11-37-24(34)19-15(9-35-12(2)28)10-38-22-18(21(31)27(19)22)26-20(30)17(23(32)33)14-6-4-13(8-25)5-7-14/h4-7,17-18,22H,3,8-11H2,1-2H3,(H,26,30)(H,32,33).

What are the key properties of 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid?

3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid has a molecular weight of 568.99 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(acetyloxymethyl)-8-oxo-2-(propanoyloxymethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-[4-(chloromethyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 54166567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).