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

C14H18N2O6S — CID 14168087

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21)/t10-,13-/m1/s1
InChIKeyDJLOKMQBWZXCBH-ZWNOBZJWSA-N
MW342.37 g/mol
LogP0.09
Rot. Bonds6

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

(6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14168087) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID14168087
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21)/t10-,13-/m1/s1
InChIKeyDJLOKMQBWZXCBH-ZWNOBZJWSA-N
XLogP0.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14168087) is (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-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-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCC(=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-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DJLOKMQBWZXCBH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21)/t10-,13-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14168087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).