(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C11H14N2O4S — CID 22795911

IUPAC(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCCC(=O)NC1C(=O)N2C(C(=O)O)C(C)=CS[C@@H]12
InChIInChI=1S/C11H14N2O4S/c1-3-6(14)12-7-9(15)13-8(11(16)17)5(2)4-18-10(7)13/h4,7-8,10H,3H2,1-2H3,(H,12,14)(H,16,17)/t7?,8?,10-/m0/s1
InChIKeyPHMRDVUJNHFERO-KTOWXAHTSA-N
MW270.31 g/mol
LogP0.15
Rot. Bonds3

About (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 22795911) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID22795911
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCCC(=O)NC1C(=O)N2C(C(=O)O)C(C)=CS[C@@H]12
InChIInChI=1S/C11H14N2O4S/c1-3-6(14)12-7-9(15)13-8(11(16)17)5(2)4-18-10(7)13/h4,7-8,10H,3H2,1-2H3,(H,12,14)(H,16,17)/t7?,8?,10-/m0/s1
InChIKeyPHMRDVUJNHFERO-KTOWXAHTSA-N
XLogP0.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 22795911) is (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is CCC(=O)NC1C(=O)N2C(C(=O)O)C(C)=CS[C@@H]12.
What is the InChIKey of (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is PHMRDVUJNHFERO-KTOWXAHTSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-3-6(14)12-7-9(15)13-8(11(16)17)5(2)4-18-10(7)13/h4,7-8,10H,3H2,1-2H3,(H,12,14)(H,16,17)/t7?,8?,10-/m0/s1.
What are the key properties of (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 22795911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).