(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N2O10S2 — CID 54390941

About (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54390941) has the molecular formula C20H20N2O10S2 and a molecular weight of 512.52 g/mol. Its IUPAC name is (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54390941
• Molecular Formula: C20H20N2O10S2
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.06
• IUPAC Name: (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)[C@@H]2SC1
• InChI: InChI=1S/C20H20N2O10S2/c1-10(23)7-13(24)32-8-12-9-33-19-14(18(26)22(19)15(12)20(27)28)21-17(25)16(34(29,30)31)11-5-3-2-4-6-11/h2-6,14,16,19H,7-9H2,1H3,(H,21,25)(H,27,28)(H,29,30,31)/t14-,16?,19+/m1/s1
• InChIKey: VGOVDXAMYULIID-QWNRATHESA-N
• XLogP: -0.12
• TPSA: 184.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54390941) is (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VGOVDXAMYULIID-QWNRATHESA-N. The full InChI is InChI=1S/C20H20N2O10S2/c1-10(23)7-13(24)32-8-12-9-33-19-14(18(26)22(19)15(12)20(27)28)21-17(25)16(34(29,30)31)11-5-3-2-4-6-11/h2-6,14,16,19H,7-9H2,1H3,(H,21,25)(H,27,28)(H,29,30,31)/t14-,16?,19+/m1/s1.

What are the key properties of (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 512.52 g/mol, XLogP of -0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54390941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).