propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate

C21H22BrF3N2O7S — CID 173455972

About propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate

propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 173455972) has the molecular formula C21H22BrF3N2O7S and a molecular weight of 583.38 g/mol. Its IUPAC name is propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
• PubChem CID: 173455972
• Molecular Formula: C21H22BrF3N2O7S
• Molecular Weight: 583.38 g/mol
• Exact Mass: 582.03
• IUPAC Name: propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
• SMILES: CCCOCOC(=O)C(=C(O)CBr)N1C(=O)C(NC(=O)Cc2ccc(C(F)(F)F)cc2)C1SC=O
• InChI: InChI=1S/C21H22BrF3N2O7S/c1-2-7-33-11-34-20(32)17(14(29)9-22)27-18(31)16(19(27)35-10-28)26-15(30)8-12-3-5-13(6-4-12)21(23,24)25/h3-6,10,16,19,29H,2,7-9,11H2,1H3,(H,26,30)
• InChIKey: JIHVXLOCBFSXSG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.38
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The IUPAC name of propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate (CID 173455972) is propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

What is the SMILES notation for propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The canonical SMILES for propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate is CCCOCOC(=O)C(=C(O)CBr)N1C(=O)C(NC(=O)Cc2ccc(C(F)(F)F)cc2)C1SC=O.

What is the InChIKey of propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The InChIKey is JIHVXLOCBFSXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2O7S/c1-2-7-33-11-34-20(32)17(14(29)9-22)27-18(31)16(19(27)35-10-28)26-15(30)8-12-3-5-13(6-4-12)21(23,24)25/h3-6,10,16,19,29H,2,7-9,11H2,1H3,(H,26,30).

What are the key properties of propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 583.38 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 173455972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).