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

C44H49FNO5PSi — CID 67735711

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

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid (PubChem CID 67735711) has the molecular formula C44H49FNO5PSi and a molecular weight of 749.94 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid
• PubChem CID: 67735711
• Molecular Formula: C44H49FNO5PSi
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.31
• IUPAC Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid
• SMILES: COP(=O)(/C=C/c1c(-c2ccc(F)cc2C)cc(-c2ccccc2)nc1C(C)C)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H49FNO5PSi/c1-31(2)43-39(40(38-24-23-34(45)27-32(38)3)29-41(46-43)33-17-11-8-12-18-33)25-26-52(49,50-7)30-35(28-42(47)48)51-53(44(4,5)6,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-27,29,31,35H,28,30H2,1-7H3,(H,47,48)/b26-25+/t35-,52?/m0/s1
• InChIKey: KGZMMVWWXFKZDQ-KQFWWZMOSA-N
• XLogP: 10.30
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	10.30
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-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid?

The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid (CID 67735711) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid.

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

The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid is COP(=O)(/C=C/c1c(-c2ccc(F)cc2C)cc(-c2ccccc2)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-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid?

The InChIKey is KGZMMVWWXFKZDQ-KQFWWZMOSA-N. The full InChI is InChI=1S/C44H49FNO5PSi/c1-31(2)43-39(40(38-24-23-34(45)27-32(38)3)29-41(46-43)33-17-11-8-12-18-33)25-26-52(49,50-7)30-35(28-42(47)48)51-53(44(4,5)6,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-27,29,31,35H,28,30H2,1-7H3,(H,47,48)/b26-25+/t35-,52?/m0/s1.

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

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid has a molecular weight of 749.94 g/mol, XLogP of 10.30, 14 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-[[(E)-2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-methoxyphosphoryl]butanoic acid is sourced from PubChem (CID 67735711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).