ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C28H39NO5Si — CID 10885563

IUPACethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-8-32-25(30)20-19-22(29-26(31)34-27(2,3)4)21-33-35(28(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,22H,8,21H2,1-7H3,(H,29,31)/b20-19+/t22-/m0/s1
InChIKeyKTYJUSAMUKXZDB-PANRORFQSA-N
MW497.71 g/mol
LogP4.58
Rot. Bonds9

About ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 10885563) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID10885563
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Nameethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-8-32-25(30)20-19-22(29-26(31)34-27(2,3)4)21-33-35(28(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,22H,8,21H2,1-7H3,(H,29,31)/b20-19+/t22-/m0/s1
InChIKeyKTYJUSAMUKXZDB-PANRORFQSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 10885563) is ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is KTYJUSAMUKXZDB-PANRORFQSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-8-32-25(30)20-19-22(29-26(31)34-27(2,3)4)21-33-35(28(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-20,22H,8,21H2,1-7H3,(H,29,31)/b20-19+/t22-/m0/s1.
What are the key properties of ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 497.71 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 10885563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).