2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H22N2O4S — CID 70635278

About 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70635278) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70635278
• Molecular Formula: C16H22N2O4S
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.13
• IUPAC Name: 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC(C)(C)OC(=O)C1=C(C(=O)C(C)C)CS[C@@H]2C(N)C(=O)N12
• InChI: InChI=1S/C16H22N2O4S/c1-6-16(4,5)22-15(21)11-9(12(19)8(2)3)7-23-14-10(17)13(20)18(11)14/h6,8,10,14H,1,7,17H2,2-5H3/t10?,14-/m1/s1
• InChIKey: JPQZNXUFVQIIAV-LNUXAPHWSA-N
• XLogP: 1.22
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70635278) is 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC(C)(C)OC(=O)C1=C(C(=O)C(C)C)CS[C@@H]2C(N)C(=O)N12.

What is the InChIKey of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JPQZNXUFVQIIAV-LNUXAPHWSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-6-16(4,5)22-15(21)11-9(12(19)8(2)3)7-23-14-10(17)13(20)18(11)14/h6,8,10,14H,1,7,17H2,2-5H3/t10?,14-/m1/s1.

What are the key properties of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70635278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).