(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate

C24H25N3O9S — CID 70547191

About (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate

(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate (PubChem CID 70547191) has the molecular formula C24H25N3O9S and a molecular weight of 531.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
• PubChem CID: 70547191
• Molecular Formula: C24H25N3O9S
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.13
• IUPAC Name: (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
• SMILES: COCSC1C(NC(=O)COc2ccccc2)C(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(/C)O
• InChI: InChI=1S/C24H25N3O9S/c1-15(28)21(24(31)36-12-16-8-10-17(11-9-16)27(32)33)26-22(30)20(23(26)37-14-34-2)25-19(29)13-35-18-6-4-3-5-7-18/h3-11,20,23,28H,12-14H2,1-2H3,(H,25,29)/b21-15-
• InChIKey: YVGKPQSQCSDMMO-QNGOZBTKSA-N
• XLogP: 2.50
• TPSA: 157.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The IUPAC name of (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate (CID 70547191) is (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The canonical SMILES for (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate is COCSC1C(NC(=O)COc2ccccc2)C(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(/C)O.

What is the InChIKey of (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The InChIKey is YVGKPQSQCSDMMO-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H25N3O9S/c1-15(28)21(24(31)36-12-16-8-10-17(11-9-16)27(32)33)26-22(30)20(23(26)37-14-34-2)25-19(29)13-35-18-6-4-3-5-7-18/h3-11,20,23,28H,12-14H2,1-2H3,(H,25,29)/b21-15-.

What are the key properties of (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate has a molecular weight of 531.54 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate is sourced from PubChem (CID 70547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).