tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H22N2O6S — CID 10905858

About tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10905858) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10905858
• Molecular Formula: C20H22N2O6S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.12
• IUPAC Name: tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1=C(C=O)CS(=O)[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C20H22N2O6S/c1-20(2,3)28-19(26)16-13(10-23)11-29(27)18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,10,15,18H,9,11H2,1-3H3,(H,21,24)/t15-,18-,29?/m1/s1
• InChIKey: NGJUYOGXWAKPCW-WYCOYDAZSA-N
• XLogP: 0.44
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10905858) is tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(C=O)CS(=O)[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NGJUYOGXWAKPCW-WYCOYDAZSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-20(2,3)28-19(26)16-13(10-23)11-29(27)18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,10,15,18H,9,11H2,1-3H3,(H,21,24)/t15-,18-,29?/m1/s1.

What are the key properties of tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10905858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).