(4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C38H31N2O6PS — CID 88696582

About (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88696582) has the molecular formula C38H31N2O6PS and a molecular weight of 674.72 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 88696582
• Molecular Formula: C38H31N2O6PS
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.16
• IUPAC Name: (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: O=C(Cc1ccccc1)S[C@H]1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H31N2O6PS/c41-34-26-35(48-36(42)25-28-13-5-1-6-14-28)39(34)37(38(43)46-27-29-21-23-30(24-22-29)40(44)45)47(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-24,35H,25-27H2/t35-/m0/s1
• InChIKey: SANITLASLGURGK-DHUJRADRSA-N
• XLogP: 5.82
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88696582) is (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is O=C(Cc1ccccc1)S[C@H]1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is SANITLASLGURGK-DHUJRADRSA-N. The full InChI is InChI=1S/C38H31N2O6PS/c41-34-26-35(48-36(42)25-28-13-5-1-6-14-28)39(34)37(38(43)46-27-29-21-23-30(24-22-29)40(44)45)47(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-24,35H,25-27H2/t35-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 674.72 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88696582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).