[(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate

C28H53NO4Si2 — CID 46845308

About [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate

[(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate (PubChem CID 46845308) has the molecular formula C28H53NO4Si2 and a molecular weight of 523.91 g/mol. Its IUPAC name is [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate.

Molecular Properties

• Compound Name: [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate
• PubChem CID: 46845308
• Molecular Formula: C28H53NO4Si2
• Molecular Weight: 523.91 g/mol
• Exact Mass: 523.35
• IUPAC Name: [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate
• SMILES: CC(=O)OC[C@H](N[C@H](C)c1ccccc1)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H53NO4Si2/c1-22(24-17-14-13-15-18-24)29-25(21-31-23(2)30)26(33-35(11,12)28(6,7)8)19-16-20-32-34(9,10)27(3,4)5/h13-15,17-18,22,25-26,29H,16,19-21H2,1-12H3/t22-,25+,26-/m1/s1
• InChIKey: HFSDJGLZUDPNJT-ZSQFBXSQSA-N
• XLogP: 7.46
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.91
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate?

The IUPAC name of [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate (CID 46845308) is [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate.

What is the SMILES notation for [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate?

The canonical SMILES for [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate is CC(=O)OC[C@H](N[C@H](C)c1ccccc1)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate?

The InChIKey is HFSDJGLZUDPNJT-ZSQFBXSQSA-N. The full InChI is InChI=1S/C28H53NO4Si2/c1-22(24-17-14-13-15-18-24)29-25(21-31-23(2)30)26(33-35(11,12)28(6,7)8)19-16-20-32-34(9,10)27(3,4)5/h13-15,17-18,22,25-26,29H,16,19-21H2,1-12H3/t22-,25+,26-/m1/s1.

What are the key properties of [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate?

[(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate has a molecular weight of 523.91 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate is sourced from PubChem (CID 46845308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).