benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate

C27H40NO6PSi — CID 133081956

About benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 133081956) has the molecular formula C27H40NO6PSi and a molecular weight of 533.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 133081956
• Molecular Formula: C27H40NO6PSi
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.24
• IUPAC Name: benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: C/C(=C\COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H40NO6PSi/c1-22(20-33-36(6,7)27(3,4)5)18-19-32-35(30,34-25-16-12-9-13-17-25)28-23(2)26(29)31-21-24-14-10-8-11-15-24/h8-18,23H,19-21H2,1-7H3,(H,28,30)/b22-18+/t23-,35?/m0/s1
• InChIKey: OAOYKSGPQULCDH-WHZCJLAPSA-N
• XLogP: 6.88
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate (CID 133081956) is benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate is C/C(=C\COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OAOYKSGPQULCDH-WHZCJLAPSA-N. The full InChI is InChI=1S/C27H40NO6PSi/c1-22(20-33-36(6,7)27(3,4)5)18-19-32-35(30,34-25-16-12-9-13-17-25)28-23(2)26(29)31-21-24-14-10-8-11-15-24/h8-18,23H,19-21H2,1-7H3,(H,28,30)/b22-18+/t23-,35?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 533.68 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 133081956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).