benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C29H32N2O7S — CID 22798001

About benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 22798001) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 22798001
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CCOc1cccc(CC(=O)NC2C(=O)N3C(C(=O)OCc4ccccc4)C(COC(=O)C(C)C)=CS[C@@H]23)c1
• InChI: InChI=1S/C29H32N2O7S/c1-4-36-22-12-8-11-20(13-22)14-23(32)30-24-26(33)31-25(29(35)37-15-19-9-6-5-7-10-19)21(17-39-27(24)31)16-38-28(34)18(2)3/h5-13,17-18,24-25,27H,4,14-16H2,1-3H3,(H,30,32)/t24?,25?,27-/m0/s1
• InChIKey: GOOVCHZEPMSRSJ-ONJSCSTBSA-N
• XLogP: 3.22
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 22798001) is benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCOc1cccc(CC(=O)NC2C(=O)N3C(C(=O)OCc4ccccc4)C(COC(=O)C(C)C)=CS[C@@H]23)c1.

What is the InChIKey of benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is GOOVCHZEPMSRSJ-ONJSCSTBSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-4-36-22-12-8-11-20(13-22)14-23(32)30-24-26(33)31-25(29(35)37-15-19-9-6-5-7-10-19)21(17-39-27(24)31)16-38-28(34)18(2)3/h5-13,17-18,24-25,27H,4,14-16H2,1-3H3,(H,30,32)/t24?,25?,27-/m0/s1.

What are the key properties of benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 22798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).