acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20N2O8S — CID 10072335

About acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10072335) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10072335
• Molecular Formula: C20H20N2O8S
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.09
• IUPAC Name: acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C1C(C)=C(C(=O)OCOC(C)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S1(=O)=O
• InChI: InChI=1S/C20H20N2O8S/c1-11-12(2)31(27,28)19-16(21-15(24)9-14-7-5-4-6-8-14)18(25)22(19)17(11)20(26)30-10-29-13(3)23/h4-8,16,19H,2,9-10H2,1,3H3,(H,21,24)/t16-,19-/m1/s1
• InChIKey: WEFKTKKIIUIQRH-VQIMIIECSA-N
• XLogP: 0.16
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10072335) is acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C1C(C)=C(C(=O)OCOC(C)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S1(=O)=O.

What is the InChIKey of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WEFKTKKIIUIQRH-VQIMIIECSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-11-12(2)31(27,28)19-16(21-15(24)9-14-7-5-4-6-8-14)18(25)22(19)17(11)20(26)30-10-29-13(3)23/h4-8,16,19H,2,9-10H2,1,3H3,(H,21,24)/t16-,19-/m1/s1.

What are the key properties of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10072335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).