4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid

C38H53NO5Si — CID 21221185

About 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid

4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid (PubChem CID 21221185) has the molecular formula C38H53NO5Si and a molecular weight of 631.93 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid
• PubChem CID: 21221185
• Molecular Formula: C38H53NO5Si
• Molecular Weight: 631.93 g/mol
• Exact Mass: 631.37
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1ccc(CCc2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H53NO5Si/c1-37(2,3)43-36(42)39-33(26-30-17-13-10-14-18-30)34(44-45(7,8)38(4,5)6)27-32(35(40)41)25-31-23-21-29(22-24-31)20-19-28-15-11-9-12-16-28/h9-18,21-24,32-34H,19-20,25-27H2,1-8H3,(H,39,42)(H,40,41)
• InChIKey: OUSPDRDZPRBSNT-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.93
LogP ≤ 5	8.63
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-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid (CID 21221185) is 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid.

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

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1ccc(CCc2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is OUSPDRDZPRBSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO5Si/c1-37(2,3)43-36(42)39-33(26-30-17-13-10-14-18-30)34(44-45(7,8)38(4,5)6)27-32(35(40)41)25-31-23-21-29(22-24-31)20-19-28-15-11-9-12-16-28/h9-18,21-24,32-34H,19-20,25-27H2,1-8H3,(H,39,42)(H,40,41).

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

4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid has a molecular weight of 631.93 g/mol, XLogP of 8.63, 14 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-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(2-phenylethyl)phenyl]methyl]hexanoic acid is sourced from PubChem (CID 21221185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).