4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C30H44FNO5Si — CID 19037399

About 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 19037399) has the molecular formula C30H44FNO5Si and a molecular weight of 545.77 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
• PubChem CID: 19037399
• Molecular Formula: C30H44FNO5Si
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.30
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1cccc(F)c1)C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H44FNO5Si/c1-29(2,3)36-28(35)32-25(19-21-13-10-9-11-14-21)26(37-38(7,8)30(4,5)6)20-23(27(33)34)17-22-15-12-16-24(31)18-22/h9-16,18,23,25-26H,17,19-20H2,1-8H3,(H,32,35)(H,33,34)
• InChIKey: AOFIZEMRGYIHKV-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	6.99
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 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 19037399) is 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1cccc(F)c1)C(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The InChIKey is AOFIZEMRGYIHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FNO5Si/c1-29(2,3)36-28(35)32-25(19-21-13-10-9-11-14-21)26(37-38(7,8)30(4,5)6)20-23(27(33)34)17-22-15-12-16-24(31)18-22/h9-16,18,23,25-26H,17,19-20H2,1-8H3,(H,32,35)(H,33,34).

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 545.77 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 19037399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).