(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H16N2O8S2 — CID 22788123

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1
InChIInChI=1S/C13H16N2O8S2/c1-6(16)23-3-7-4-24-12-9(14-8(17)5-25(2,21)22)11(18)15(12)10(7)13(19)20/h9,12H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t9-,12-/m1/s1
InChIKeyBPLKPIOTILBFCW-BXKDBHETSA-N
MW392.41 g/mol
LogP-1.67
Rot. Bonds6

About (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22788123) has the molecular formula C13H16N2O8S2 and a molecular weight of 392.41 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22788123
Molecular FormulaC13H16N2O8S2
Molecular Weight392.41 g/mol
Exact Mass392.03
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1
InChIInChI=1S/C13H16N2O8S2/c1-6(16)23-3-7-4-24-12-9(14-8(17)5-25(2,21)22)11(18)15(12)10(7)13(19)20/h9,12H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t9-,12-/m1/s1
InChIKeyBPLKPIOTILBFCW-BXKDBHETSA-N
XLogP-1.67
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22788123) is (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BPLKPIOTILBFCW-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16N2O8S2/c1-6(16)23-3-7-4-24-12-9(14-8(17)5-25(2,21)22)11(18)15(12)10(7)13(19)20/h9,12H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t9-,12-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of -1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22788123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).