methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C34H46N2O6Si — CID 10531754

About methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10531754) has the molecular formula C34H46N2O6Si and a molecular weight of 606.84 g/mol. Its IUPAC name is methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 10531754
• Molecular Formula: C34H46N2O6Si
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: COC(=O)C[C@H]([C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)N(O)Cc1ccccc1
• InChI: InChI=1S/C34H46N2O6Si/c1-33(2,3)42-32(38)35-29(30(23-31(37)40-7)36(39)24-26-17-11-8-12-18-26)25-41-43(34(4,5)6,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,29-30,39H,23-25H2,1-7H3,(H,35,38)/t29-,30+/m0/s1
• InChIKey: QVYDZXQXPRTQKB-XZWHSSHBSA-N
• XLogP: 5.28
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10531754) is methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)C[C@H]([C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)N(O)Cc1ccccc1.

What is the InChIKey of methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is QVYDZXQXPRTQKB-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H46N2O6Si/c1-33(2,3)42-32(38)35-29(30(23-31(37)40-7)36(39)24-26-17-11-8-12-18-26)25-41-43(34(4,5)6,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,29-30,39H,23-25H2,1-7H3,(H,35,38)/t29-,30+/m0/s1.

What are the key properties of methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 606.84 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-3-[benzyl(hydroxy)amino]-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10531754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).