[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate

C33H52N2O5Si — CID 167319460

About [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate

[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate (PubChem CID 167319460) has the molecular formula C33H52N2O5Si and a molecular weight of 584.87 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate.

Molecular Properties

• Compound Name: [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate
• PubChem CID: 167319460
• Molecular Formula: C33H52N2O5Si
• Molecular Weight: 584.87 g/mol
• Exact Mass: 584.36
• IUPAC Name: [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate
• SMILES: CCCCCCN[C@@H](C)C(=O)OC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H52N2O5Si/c1-9-10-11-18-23-34-26(2)30(36)38-24-27(35-31(37)40-32(3,4)5)25-39-41(33(6,7)8,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,26-27,34H,9-11,18,23-25H2,1-8H3,(H,35,37)/t26-,27-/m0/s1
• InChIKey: QRTBMZKDFCYCNI-SVBPBHIXSA-N
• XLogP: 5.56
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate?

The IUPAC name of [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate (CID 167319460) is [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate.

What is the SMILES notation for [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate?

The canonical SMILES for [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate is CCCCCCN[C@@H](C)C(=O)OC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate?

The InChIKey is QRTBMZKDFCYCNI-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H52N2O5Si/c1-9-10-11-18-23-34-26(2)30(36)38-24-27(35-31(37)40-32(3,4)5)25-39-41(33(6,7)8,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,26-27,34H,9-11,18,23-25H2,1-8H3,(H,35,37)/t26-,27-/m0/s1.

What are the key properties of [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate?

[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate has a molecular weight of 584.87 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2S)-2-(hexylamino)propanoate is sourced from PubChem (CID 167319460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).