2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H20N2O8S — CID 22841064

About 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22841064) has the molecular formula C19H20N2O8S and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 22841064
• Molecular Formula: C19H20N2O8S
• Molecular Weight: 436.44 g/mol
• Exact Mass: 436.09
• IUPAC Name: 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=O)OCCOC(=O)C1=C(Oc2ccc(C(N)=O)cc2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C19H20N2O8S/c1-9(22)13-16(25)21-14(18(26)28-8-7-27-10(2)23)19(30-17(13)21)29-12-5-3-11(4-6-12)15(20)24/h3-6,9,13,17,22H,7-8H2,1-2H3,(H2,20,24)/t9-,13+,17-/m1/s1
• InChIKey: TZLQRHPRDPOWNI-IJPZITHUSA-N
• XLogP: 0.35
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.44
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22841064) is 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OCCOC(=O)C1=C(Oc2ccc(C(N)=O)cc2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is TZLQRHPRDPOWNI-IJPZITHUSA-N. The full InChI is InChI=1S/C19H20N2O8S/c1-9(22)13-16(25)21-14(18(26)28-8-7-27-10(2)23)19(30-17(13)21)29-12-5-3-11(4-6-12)15(20)24/h3-6,9,13,17,22H,7-8H2,1-2H3,(H2,20,24)/t9-,13+,17-/m1/s1.

What are the key properties of 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22841064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).