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

C35H43NO6Si — CID 11169377

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

methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate (PubChem CID 11169377) has the molecular formula C35H43NO6Si and a molecular weight of 601.82 g/mol. Its IUPAC name is methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate
• PubChem CID: 11169377
• Molecular Formula: C35H43NO6Si
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.29
• IUPAC Name: methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate
• SMILES: COC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(=O)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H43NO6Si/c1-34(2,3)42-33(39)36(25-31(37)27-17-11-8-12-18-27)28(23-24-32(38)40-7)26-41-43(35(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-24,28H,25-26H2,1-7H3/b24-23+/t28-/m0/s1
• InChIKey: DLWZDTIVXBIQJD-LJOLIVRLSA-N
• XLogP: 5.78
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate?

The IUPAC name of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate (CID 11169377) is methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate.

What is the SMILES notation for methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate?

The canonical SMILES for methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate is COC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(=O)c1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate?

The InChIKey is DLWZDTIVXBIQJD-LJOLIVRLSA-N. The full InChI is InChI=1S/C35H43NO6Si/c1-34(2,3)42-33(39)36(25-31(37)27-17-11-8-12-18-27)28(23-24-32(38)40-7)26-41-43(35(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-24,28H,25-26H2,1-7H3/b24-23+/t28-/m0/s1.

What are the key properties of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate?

methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate has a molecular weight of 601.82 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate is sourced from PubChem (CID 11169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).