methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate

C38H58FNO4Si — CID 135026857

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C38H58FNO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-34(39)36(41)40-35(37(42)43-5)31-44-45(38(2,3)4,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-30,34-35H,6-18,31H2,1-5H3,(H,40,41)/b30-25+/t34?,35-/m0/s1
InChIKeyXTTAWRFJLXGIMK-WOGMDGSVSA-N
MW639.97 g/mol
LogP8.21
Rot. Bonds22

About methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate (PubChem CID 135026857) has the molecular formula C38H58FNO4Si and a molecular weight of 639.97 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate
PubChem CID135026857
Molecular FormulaC38H58FNO4Si
Molecular Weight639.97 g/mol
Exact Mass639.41
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C38H58FNO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-34(39)36(41)40-35(37(42)43-5)31-44-45(38(2,3)4,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-30,34-35H,6-18,31H2,1-5H3,(H,40,41)/b30-25+/t34?,35-/m0/s1
InChIKeyXTTAWRFJLXGIMK-WOGMDGSVSA-N
XLogP8.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.97
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate (CID 135026857) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate is CCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate?
The InChIKey is XTTAWRFJLXGIMK-WOGMDGSVSA-N. The full InChI is InChI=1S/C38H58FNO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-34(39)36(41)40-35(37(42)43-5)31-44-45(38(2,3)4,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-30,34-35H,6-18,31H2,1-5H3,(H,40,41)/b30-25+/t34?,35-/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate has a molecular weight of 639.97 g/mol, XLogP of 8.21, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-fluorooctadec-3-enoyl]amino]propanoate is sourced from PubChem (CID 135026857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).