4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid

C54H91NO7SSi — CID 59866670

IUPAC4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](COC(=O)CCC(=O)O)NS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C54H91NO7SSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-46-63(59,60)55-50(47-61-53(58)45-44-52(56)57)51(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)62-64(54(3,4)5,48-39-33-31-34-40-48)49-41-35-32-36-42-49/h31-37,39-43,50-51,55H,6-30,38,44-47H2,1-5H3,(H,56,57)/b43-37+/t50-,51-/m0/s1
InChIKeyAMHHNYPYLATBGA-RGNFKNSESA-N
MW926.47 g/mol
LogP13.37
Rot. Bonds40

About 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid

4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid (PubChem CID 59866670) has the molecular formula C54H91NO7SSi and a molecular weight of 926.47 g/mol. Its IUPAC name is 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid
PubChem CID59866670
Molecular FormulaC54H91NO7SSi
Molecular Weight926.47 g/mol
Exact Mass925.63
IUPAC Name4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](COC(=O)CCC(=O)O)NS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C54H91NO7SSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-46-63(59,60)55-50(47-61-53(58)45-44-52(56)57)51(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)62-64(54(3,4)5,48-39-33-31-34-40-48)49-41-35-32-36-42-49/h31-37,39-43,50-51,55H,6-30,38,44-47H2,1-5H3,(H,56,57)/b43-37+/t50-,51-/m0/s1
InChIKeyAMHHNYPYLATBGA-RGNFKNSESA-N
XLogP13.37
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.47
LogP ≤ 513.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid (CID 59866670) is 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid is CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](COC(=O)CCC(=O)O)NS(=O)(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid?
The InChIKey is AMHHNYPYLATBGA-RGNFKNSESA-N. The full InChI is InChI=1S/C54H91NO7SSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-46-63(59,60)55-50(47-61-53(58)45-44-52(56)57)51(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)62-64(54(3,4)5,48-39-33-31-34-40-48)49-41-35-32-36-42-49/h31-37,39-43,50-51,55H,6-30,38,44-47H2,1-5H3,(H,56,57)/b43-37+/t50-,51-/m0/s1.
What are the key properties of 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid?
4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid has a molecular weight of 926.47 g/mol, XLogP of 13.37, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hexadecylsulfonylamino)octadec-4-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59866670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).