methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate

C28H37NO5Si — CID 11634652

IUPACmethyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate
SMILESCOC(=O)C(CC#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-27(2,3)34-26(31)29-24(25(30)32-7)20-14-15-21-33-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-13,16-19,24H,20-21H2,1-7H3,(H,29,31)
InChIKeyVMBSVHLFSVBNHE-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.02
Rot. Bonds7

About methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate

methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate (PubChem CID 11634652) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate
PubChem CID11634652
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Namemethyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate
SMILESCOC(=O)C(CC#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-27(2,3)34-26(31)29-24(25(30)32-7)20-14-15-21-33-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-13,16-19,24H,20-21H2,1-7H3,(H,29,31)
InChIKeyVMBSVHLFSVBNHE-UHFFFAOYSA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate?
The IUPAC name of methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate (CID 11634652) is methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate.
What is the SMILES notation for methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate?
The canonical SMILES for methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate is COC(=O)C(CC#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate?
The InChIKey is VMBSVHLFSVBNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-27(2,3)34-26(31)29-24(25(30)32-7)20-14-15-21-33-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-13,16-19,24H,20-21H2,1-7H3,(H,29,31).
What are the key properties of methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate?
methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate has a molecular weight of 495.69 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoate is sourced from PubChem (CID 11634652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).