(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H20N2O8S2 — CID 173425081

About (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173425081) has the molecular formula C15H20N2O8S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 173425081
• Molecular Formula: C15H20N2O8S2
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.07
• IUPAC Name: (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(SC=CNC(C)=O)C[C@H]12
• InChI: InChI=1S/C15H20N2O8S2/c1-4-24-27(22,23)25-8(2)12-10-7-11(26-6-5-16-9(3)18)13(15(20)21)17(10)14(12)19/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)/t8-,10+,12-/m0/s1
• InChIKey: BBWOZHKXIWBWAW-XRNSZHNASA-N
• XLogP: 0.54
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173425081) is (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(SC=CNC(C)=O)C[C@H]12.

What is the InChIKey of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is BBWOZHKXIWBWAW-XRNSZHNASA-N. The full InChI is InChI=1S/C15H20N2O8S2/c1-4-24-27(22,23)25-8(2)12-10-7-11(26-6-5-16-9(3)18)13(15(20)21)17(10)14(12)19/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)/t8-,10+,12-/m0/s1.

What are the key properties of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173425081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).