2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid

C37H51NO6Si — CID 19037389

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

2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid (PubChem CID 19037389) has the molecular formula C37H51NO6Si and a molecular weight of 633.90 g/mol. Its IUPAC name is 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
• PubChem CID: 19037389
• Molecular Formula: C37H51NO6Si
• Molecular Weight: 633.90 g/mol
• Exact Mass: 633.35
• IUPAC Name: 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(CC(Cc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H51NO6Si/c1-36(2,3)43-35(41)38-32(24-28-19-21-31(22-20-28)42-26-29-17-13-10-14-18-29)33(44-45(7,8)37(4,5)6)25-30(34(39)40)23-27-15-11-9-12-16-27/h9-22,30,32-33H,23-26H2,1-8H3,(H,38,41)(H,39,40)
• InChIKey: ZQNGBFPZSRMHSF-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.90
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid?

The IUPAC name of 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid (CID 19037389) is 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid.

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

The canonical SMILES for 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(CC(Cc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is ZQNGBFPZSRMHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO6Si/c1-36(2,3)43-35(41)38-32(24-28-19-21-31(22-20-28)42-26-29-17-13-10-14-18-29)33(44-45(7,8)37(4,5)6)25-30(34(39)40)23-27-15-11-9-12-16-27/h9-22,30,32-33H,23-26H2,1-8H3,(H,38,41)(H,39,40).

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

2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid has a molecular weight of 633.90 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid is sourced from PubChem (CID 19037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).