3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H16N2O3S — CID 118496653

IUPAC3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCNC1C(=O)N2C(C(=O)O)=C(C)CSC12
InChIInChI=1S/C11H16N2O3S/c1-3-4-12-7-9(14)13-8(11(15)16)6(2)5-17-10(7)13/h7,10,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyZASSPUUMWVKLGT-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.63
Rot. Bonds4

About 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118496653) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID118496653
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCNC1C(=O)N2C(C(=O)O)=C(C)CSC12
InChIInChI=1S/C11H16N2O3S/c1-3-4-12-7-9(14)13-8(11(15)16)6(2)5-17-10(7)13/h7,10,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyZASSPUUMWVKLGT-UHFFFAOYSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7S)-3-methyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516741
(6S)-3-methyl-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56606027
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67694119
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836526
(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840
(6R,7R)-7-[[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175675291
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234
(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67897661
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118496653) is 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCNC1C(=O)N2C(C(=O)O)=C(C)CSC12.
What is the InChIKey of 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZASSPUUMWVKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-12-7-9(14)13-8(11(15)16)6(2)5-17-10(7)13/h7,10,12H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118496653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).