methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate

C31H45NO5Si — CID 10875214

About methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate

methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate (PubChem CID 10875214) has the molecular formula C31H45NO5Si and a molecular weight of 539.79 g/mol. Its IUPAC name is methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate
• PubChem CID: 10875214
• Molecular Formula: C31H45NO5Si
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.31
• IUPAC Name: methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate
• SMILES: COC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45NO5Si/c1-30(2,3)36-29(34)32(23-25-18-14-11-15-19-25)26(22-24-16-12-10-13-17-24)27(20-21-28(33)35-7)37-38(8,9)31(4,5)6/h10-21,26-27H,22-23H2,1-9H3/b21-20+/t26-,27-/m0/s1
• InChIKey: PKPDKCGAHIRZMP-JKXJDDOZSA-N
• XLogP: 7.15
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate?

The IUPAC name of methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate (CID 10875214) is methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate.

What is the SMILES notation for methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate?

The canonical SMILES for methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate is COC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate?

The InChIKey is PKPDKCGAHIRZMP-JKXJDDOZSA-N. The full InChI is InChI=1S/C31H45NO5Si/c1-30(2,3)36-29(34)32(23-25-18-14-11-15-19-25)26(22-24-16-12-10-13-17-24)27(20-21-28(33)35-7)37-38(8,9)31(4,5)6/h10-21,26-27H,22-23H2,1-9H3/b21-20+/t26-,27-/m0/s1.

What are the key properties of methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate?

methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate has a molecular weight of 539.79 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-2-enoate is sourced from PubChem (CID 10875214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).