[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid

C29H44N2O5Si — CID 68805186

About [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid (PubChem CID 68805186) has the molecular formula C29H44N2O5Si and a molecular weight of 528.77 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid
• PubChem CID: 68805186
• Molecular Formula: C29H44N2O5Si
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.30
• IUPAC Name: [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid
• SMILES: CC(C)N(CC[C@@H](CNC(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H44N2O5Si/c1-22(2)31(27(33)34)20-19-23(21-30-26(32)35-28(3,4)5)36-37(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,30,32)(H,33,34)/t23-/m0/s1
• InChIKey: XHMUERPGVQJSIN-QHCPKHFHSA-N
• XLogP: 5.23
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid?

The IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid (CID 68805186) is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid is CC(C)N(CC[C@@H](CNC(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid?

The InChIKey is XHMUERPGVQJSIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H44N2O5Si/c1-22(2)31(27(33)34)20-19-23(21-30-26(32)35-28(3,4)5)36-37(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,30,32)(H,33,34)/t23-/m0/s1.

What are the key properties of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid?

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid has a molecular weight of 528.77 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 68805186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).