(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H20N2O6S — CID 70503507

About (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70503507) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70503507
• Molecular Formula: C14H20N2O6S
• Molecular Weight: 344.39 g/mol
• Exact Mass: 344.10
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(C)C)C(=O)N2C1
• InChI: InChI=1S/C14H20N2O6S/c1-7(2)10(18)15-9-11(19)16-4-14(13(20)21,5-22-8(3)17)6-23-12(9)16/h7,9,12H,4-6H2,1-3H3,(H,15,18)(H,20,21)/t9?,12-,14?/m1/s1
• InChIKey: DSQRXCSFVGCXNU-VTGPFMDVSA-N
• XLogP: -0.32
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.39
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70503507) is (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(C)C)C(=O)N2C1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is DSQRXCSFVGCXNU-VTGPFMDVSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-7(2)10(18)15-9-11(19)16-4-14(13(20)21,5-22-8(3)17)6-23-12(9)16/h7,9,12H,4-6H2,1-3H3,(H,15,18)(H,20,21)/t9?,12-,14?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70503507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).