methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate

C25H28F3NO5Si — CID 11785467

About methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate

methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate (PubChem CID 11785467) has the molecular formula C25H28F3NO5Si and a molecular weight of 507.58 g/mol. Its IUPAC name is methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate
• PubChem CID: 11785467
• Molecular Formula: C25H28F3NO5Si
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.17
• IUPAC Name: methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate
• SMILES: COC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C25H28F3NO5Si/c1-24(2,3)35(18-12-7-5-8-13-18,19-14-9-6-10-15-19)34-17-11-16-20(30)21(22(31)33-4)29-23(32)25(26,27)28/h5-10,12-15,20-21,30H,17H2,1-4H3,(H,29,32)/t20-,21-/m0/s1
• InChIKey: XOQFMIVVIONLMI-SFTDATJTSA-N
• XLogP: 2.15
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate?

The IUPAC name of methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate (CID 11785467) is methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate.

What is the SMILES notation for methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate?

The canonical SMILES for methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate is COC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate?

The InChIKey is XOQFMIVVIONLMI-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28F3NO5Si/c1-24(2,3)35(18-12-7-5-8-13-18,19-14-9-6-10-15-19)34-17-11-16-20(30)21(22(31)33-4)29-23(32)25(26,27)28/h5-10,12-15,20-21,30H,17H2,1-4H3,(H,29,32)/t20-,21-/m0/s1.

What are the key properties of methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate?

methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate has a molecular weight of 507.58 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate is sourced from PubChem (CID 11785467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).