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

C16H22N2O8S2 — CID 90677877

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C16H22N2O8S2/c1-3-4-5-28(24,25)8-11(20)17-12-14(21)18-13(16(22)23)10(6-26-9(2)19)7-27-15(12)18/h12,15H,3-8H2,1-2H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyYKCGSXHHTXOWSH-IUODEOHRSA-N
MW434.49 g/mol
LogP-0.50
Rot. Bonds9

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

(6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90677877) has the molecular formula C16H22N2O8S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)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-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90677877
Molecular FormulaC16H22N2O8S2
Molecular Weight434.49 g/mol
Exact Mass434.08
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C16H22N2O8S2/c1-3-4-5-28(24,25)8-11(20)17-12-14(21)18-13(16(22)23)10(6-26-9(2)19)7-27-15(12)18/h12,15H,3-8H2,1-2H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyYKCGSXHHTXOWSH-IUODEOHRSA-N
XLogP-0.50
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-0.50
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-butylsulfonylacetyl)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-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90677877) is (6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)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-butylsulfonylacetyl)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-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YKCGSXHHTXOWSH-IUODEOHRSA-N. The full InChI is InChI=1S/C16H22N2O8S2/c1-3-4-5-28(24,25)8-11(20)17-12-14(21)18-13(16(22)23)10(6-26-9(2)19)7-27-15(12)18/h12,15H,3-8H2,1-2H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of -0.50, 9 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-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90677877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).