methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate

C26H46N2O5Si — CID 25193368

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate
SMILESC=C(NC(=O)/C(C)=C/C=C/CCCCCCC)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C26H46N2O5Si/c1-10-11-12-13-14-15-16-17-18-20(2)23(29)27-21(3)24(30)28-22(25(31)32-7)19-33-34(8,9)26(4,5)6/h16-18,22H,3,10-15,19H2,1-2,4-9H3,(H,27,29)(H,28,30)/b17-16+,20-18+
InChIKeyOMXUNLQFOQDJOO-WBAWXQPWSA-N
MW494.75 g/mol
LogP5.16
Rot. Bonds15

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate (PubChem CID 25193368) has the molecular formula C26H46N2O5Si and a molecular weight of 494.75 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate
PubChem CID25193368
Molecular FormulaC26H46N2O5Si
Molecular Weight494.75 g/mol
Exact Mass494.32
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate
SMILESC=C(NC(=O)/C(C)=C/C=C/CCCCCCC)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C26H46N2O5Si/c1-10-11-12-13-14-15-16-17-18-20(2)23(29)27-21(3)24(30)28-22(25(31)32-7)19-33-34(8,9)26(4,5)6/h16-18,22H,3,10-15,19H2,1-2,4-9H3,(H,27,29)(H,28,30)/b17-16+,20-18+
InChIKeyOMXUNLQFOQDJOO-WBAWXQPWSA-N
XLogP5.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 55.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate (CID 25193368) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate is C=C(NC(=O)/C(C)=C/C=C/CCCCCCC)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate?
The InChIKey is OMXUNLQFOQDJOO-WBAWXQPWSA-N. The full InChI is InChI=1S/C26H46N2O5Si/c1-10-11-12-13-14-15-16-17-18-20(2)23(29)27-21(3)24(30)28-22(25(31)32-7)19-33-34(8,9)26(4,5)6/h16-18,22H,3,10-15,19H2,1-2,4-9H3,(H,27,29)(H,28,30)/b17-16+,20-18+.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate has a molecular weight of 494.75 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate is sourced from PubChem (CID 25193368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).