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

C14H18N2O8S2 — CID 90677892

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-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)C(C)S(C)(=O)=O)[C@H]2SC1
InChIInChI=1S/C14H18N2O8S2/c1-6(26(3,22)23)11(18)15-9-12(19)16-10(14(20)21)8(4-24-7(2)17)5-25-13(9)16/h6,9,13H,4-5H2,1-3H3,(H,15,18)(H,20,21)/t6?,9-,13-/m1/s1
InChIKeyPWNXWSXAJLESSK-LGEJAHJNSA-N
MW406.44 g/mol
LogP-1.28
Rot. Bonds6

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

(6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90677892) has the molecular formula C14H18N2O8S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-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-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90677892
Molecular FormulaC14H18N2O8S2
Molecular Weight406.44 g/mol
Exact Mass406.05
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-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)C(C)S(C)(=O)=O)[C@H]2SC1
InChIInChI=1S/C14H18N2O8S2/c1-6(26(3,22)23)11(18)15-9-12(19)16-10(14(20)21)8(4-24-7(2)17)5-25-13(9)16/h6,9,13H,4-5H2,1-3H3,(H,15,18)(H,20,21)/t6?,9-,13-/m1/s1
InChIKeyPWNXWSXAJLESSK-LGEJAHJNSA-N
XLogP-1.28
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-1.28
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-methylsulfonylpropanoylamino)-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-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90677892) is (6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-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-methylsulfonylpropanoylamino)-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-methylsulfonylpropanoylamino)-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)C(C)S(C)(=O)=O)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PWNXWSXAJLESSK-LGEJAHJNSA-N. The full InChI is InChI=1S/C14H18N2O8S2/c1-6(26(3,22)23)11(18)15-9-12(19)16-10(14(20)21)8(4-24-7(2)17)5-25-13(9)16/h6,9,13H,4-5H2,1-3H3,(H,15,18)(H,20,21)/t6?,9-,13-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of -1.28, 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-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90677892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).