propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N2O4S — CID 155533391

IUPACpropyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C20H24N2O4S/c1-3-11-26-20(25)17-13(2)12-27-19-16(18(24)22(17)19)21-15(23)10-9-14-7-5-4-6-8-14/h4-8,16,19H,3,9-12H2,1-2H3,(H,21,23)/t16-,19-/m1/s1
InChIKeyLHMWVGPKSOVTBX-VQIMIIECSA-N
MW388.49 g/mol
LogP2.25
Rot. Bonds7

About propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155533391) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155533391
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namepropyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C20H24N2O4S/c1-3-11-26-20(25)17-13(2)12-27-19-16(18(24)22(17)19)21-15(23)10-9-14-7-5-4-6-8-14/h4-8,16,19H,3,9-12H2,1-2H3,(H,21,23)/t16-,19-/m1/s1
InChIKeyLHMWVGPKSOVTBX-VQIMIIECSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155533391) is propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12.
What is the InChIKey of propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LHMWVGPKSOVTBX-VQIMIIECSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-11-26-20(25)17-13(2)12-27-19-16(18(24)22(17)19)21-15(23)10-9-14-7-5-4-6-8-14/h4-8,16,19H,3,9-12H2,1-2H3,(H,21,23)/t16-,19-/m1/s1.
What are the key properties of propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155533391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).