1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

C23H32N2O9S2 — CID 22853304

About 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 22853304) has the molecular formula C23H32N2O9S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
• PubChem CID: 22853304
• Molecular Formula: C23H32N2O9S2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.15
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
• SMILES: COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C16H24N2O6S.C7H8O3S/c1-8(24-15(21)16(2,3)4)23-14(20)11-9(6-22-5)7-25-13-10(17)12(19)18(11)13;1-6-2-4-7(5-3-6)11(8,9)10/h8,10,13H,6-7,17H2,1-5H3;2-5H,1H3,(H,8,9,10)/t8?,10?,13-;/m0./s1
• InChIKey: YMZVYDXHOGNZFT-SWETZNTRSA-N
• XLogP: 1.85
• TPSA: 162.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (CID 22853304) is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The InChIKey is YMZVYDXHOGNZFT-SWETZNTRSA-N. The full InChI is InChI=1S/C16H24N2O6S.C7H8O3S/c1-8(24-15(21)16(2,3)4)23-14(20)11-9(6-22-5)7-25-13-10(17)12(19)18(11)13;1-6-2-4-7(5-3-6)11(8,9)10/h8,10,13H,6-7,17H2,1-5H3;2-5H,1H3,(H,8,9,10)/t8?,10?,13-;/m0./s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 544.65 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22853304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).