(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid

C41H51FNO5PSi — CID 67735689

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid (PubChem CID 67735689) has the molecular formula C41H51FNO5PSi and a molecular weight of 715.92 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid
• PubChem CID: 67735689
• Molecular Formula: C41H51FNO5PSi
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.33
• IUPAC Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid
• SMILES: COP(=O)(C=Cc1c(-c2ccc(F)cc2)cc(C(C)(C)C)nc1C(C)C)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H51FNO5PSi/c1-29(2)39-35(36(27-37(43-39)40(3,4)5)30-20-22-31(42)23-21-30)24-25-49(46,47-9)28-32(26-38(44)45)48-50(41(6,7)8,33-16-12-10-13-17-33)34-18-14-11-15-19-34/h10-25,27,29,32H,26,28H2,1-9H3,(H,44,45)/t32-,49?/m0/s1
• InChIKey: VGXBITVOALNGJU-PGYBXFQOSA-N
• XLogP: 9.62
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid?

The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid (CID 67735689) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid.

What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid?

The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid is COP(=O)(C=Cc1c(-c2ccc(F)cc2)cc(C(C)(C)C)nc1C(C)C)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid?

The InChIKey is VGXBITVOALNGJU-PGYBXFQOSA-N. The full InChI is InChI=1S/C41H51FNO5PSi/c1-29(2)39-35(36(27-37(43-39)40(3,4)5)30-20-22-31(42)23-21-30)24-25-49(46,47-9)28-32(26-38(44)45)48-50(41(6,7)8,33-16-12-10-13-17-33)34-18-14-11-15-19-34/h10-25,27,29,32H,26,28H2,1-9H3,(H,44,45)/t32-,49?/m0/s1.

What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid?

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid has a molecular weight of 715.92 g/mol, XLogP of 9.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl-methoxyphosphoryl]butanoic acid is sourced from PubChem (CID 67735689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).