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

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

(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22816688) has the molecular formula C15H21N2O8S2- and a molecular weight of 421.47 g/mol. Its IUPAC name is (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	22816688
Molecular Formula	C15H21N2O8S2-
Molecular Weight	421.47 g/mol
Exact Mass	421.07
IUPAC Name	(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	CCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(C)=O)C[C@H]12
InChI	InChI=1S/C15H22N2O8S2/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/h8,10,12H,4-7H2,1-3H3,(H,16,18)(H,20,21)/p-1/t8-,10+,12-/m0/s1
InChIKey	QPPNZVFOJVTNNB-XRNSZHNASA-M
XLogP	-1.27
TPSA	142.14 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22816688) is (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

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

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

The InChIKey is QPPNZVFOJVTNNB-XRNSZHNASA-M. The full InChI is InChI=1S/C15H22N2O8S2/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/h8,10,12H,4-7H2,1-3H3,(H,16,18)(H,20,21)/p-1/t8-,10+,12-/m0/s1.

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

(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 421.47 g/mol, XLogP of -1.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22816688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).