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

C38H59NO5Si — CID 135032986

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/C(O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C38H59NO5Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35(40)36(41)39-34(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/h19-30,34-35,40H,6-18,31H2,1-5H3,(H,39,41)/b30-25+/t34-,35?/m0/s1
InChIKeyVBNJPZZEMDTRMC-JSTYYHRISA-N
MW637.98 g/mol
LogP7.23
Rot. Bonds22

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

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate (PubChem CID 135032986) has the molecular formula C38H59NO5Si and a molecular weight of 637.98 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate
PubChem CID135032986
Molecular FormulaC38H59NO5Si
Molecular Weight637.98 g/mol
Exact Mass637.42
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/C(O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C38H59NO5Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35(40)36(41)39-34(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/h19-30,34-35,40H,6-18,31H2,1-5H3,(H,39,41)/b30-25+/t34-,35?/m0/s1
InChIKeyVBNJPZZEMDTRMC-JSTYYHRISA-N
XLogP7.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.98
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxyoctadec-3-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate (CID 135032986) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate is CCCCCCCCCCCCCC/C=C/C(O)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-hydroxyoctadec-3-enoyl]amino]propanoate?
The InChIKey is VBNJPZZEMDTRMC-JSTYYHRISA-N. The full InChI is InChI=1S/C38H59NO5Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35(40)36(41)39-34(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/h19-30,34-35,40H,6-18,31H2,1-5H3,(H,39,41)/b30-25+/t34-,35?/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate has a molecular weight of 637.98 g/mol, XLogP of 7.23, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-hydroxyoctadec-3-enoyl]amino]propanoate is sourced from PubChem (CID 135032986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).