3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H16N2O6S — CID 20506621

About 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506621) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20506621
• Molecular Formula: C12H16N2O6S
• Molecular Weight: 316.34 g/mol
• Exact Mass: 316.07
• IUPAC Name: 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(C(C(N)=O)S(C)=O)CC12
• InChI: InChI=1S/C12H16N2O6S/c1-4(15)7-6-3-5(9(10(13)16)21(2)20)8(12(18)19)14(6)11(7)17/h4,6-7,9,15H,3H2,1-2H3,(H2,13,16)(H,18,19)
• InChIKey: QSRSWNMPHSBVKY-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 138.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.34
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506621) is 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(C(C(N)=O)S(C)=O)CC12.

What is the InChIKey of 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is QSRSWNMPHSBVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-4(15)7-6-3-5(9(10(13)16)21(2)20)8(12(18)19)14(6)11(7)17/h4,6-7,9,15H,3H2,1-2H3,(H2,13,16)(H,18,19).

What are the key properties of 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of -1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).