2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H30N2O8S — CID 20506633

About 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 20506633) has the molecular formula C20H30N2O8S and a molecular weight of 458.53 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 20506633
• Molecular Formula: C20H30N2O8S
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.17
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CS(=O)C(C)CC(N)=O)CC12
• InChI: InChI=1S/C20H30N2O8S/c1-10(6-14(21)24)31(28)8-12-7-13-15(11(2)23)17(25)22(13)16(12)18(26)29-9-30-19(27)20(3,4)5/h10-11,13,15,23H,6-9H2,1-5H3,(H2,21,24)
• InChIKey: JSKKWCHVVQMHHO-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 153.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	2
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 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 20506633) is 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CS(=O)C(C)CC(N)=O)CC12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is JSKKWCHVVQMHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O8S/c1-10(6-14(21)24)31(28)8-12-7-13-15(11(2)23)17(25)22(13)16(12)18(26)29-9-30-19(27)20(3,4)5/h10-11,13,15,23H,6-9H2,1-5H3,(H2,21,24).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 458.53 g/mol, XLogP of -0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 20506633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).