methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate

C33H47NO3Si2 — CID 164673972

About methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate

methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate (PubChem CID 164673972) has the molecular formula C33H47NO3Si2 and a molecular weight of 561.92 g/mol. Its IUPAC name is methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate.

Molecular Properties

• Compound Name: methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate
• PubChem CID: 164673972
• Molecular Formula: C33H47NO3Si2
• Molecular Weight: 561.92 g/mol
• Exact Mass: 561.31
• IUPAC Name: methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate
• SMILES: COC(=O)[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C33H47NO3Si2/c1-33(2,3)39(7,8)37-26-30(38(5,6)29-22-16-11-17-23-29)31(32(35)36-4)34(24-27-18-12-9-13-19-27)25-28-20-14-10-15-21-28/h9-23,30-31H,24-26H2,1-8H3/t30-,31-/m0/s1
• InChIKey: XKRFLWRWURKENB-CONSDPRKSA-N
• XLogP: 7.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
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 methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate?

The IUPAC name of methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate (CID 164673972) is methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate.

What is the SMILES notation for methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate?

The canonical SMILES for methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate is COC(=O)[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate?

The InChIKey is XKRFLWRWURKENB-CONSDPRKSA-N. The full InChI is InChI=1S/C33H47NO3Si2/c1-33(2,3)39(7,8)37-26-30(38(5,6)29-22-16-11-17-23-29)31(32(35)36-4)34(24-27-18-12-9-13-19-27)25-28-20-14-10-15-21-28/h9-23,30-31H,24-26H2,1-8H3/t30-,31-/m0/s1.

What are the key properties of methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate?

methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate has a molecular weight of 561.92 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate is sourced from PubChem (CID 164673972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).