methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate

C38H67NO5Si3 — CID 134863630

About methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate

methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate (PubChem CID 134863630) has the molecular formula C38H67NO5Si3 and a molecular weight of 702.21 g/mol. Its IUPAC name is methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate
• PubChem CID: 134863630
• Molecular Formula: C38H67NO5Si3
• Molecular Weight: 702.21 g/mol
• Exact Mass: 701.43
• IUPAC Name: methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate
• SMILES: COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C38H67NO5Si3/c1-36(2,3)45(11,12)42-29-32(39(27-30-23-19-17-20-24-30)28-31-25-21-18-22-26-31)33(43-46(13,14)37(4,5)6)34(35(40)41-10)44-47(15,16)38(7,8)9/h17-26,32-34H,27-29H2,1-16H3/t32-,33-,34-/m0/s1
• InChIKey: AGDAQUBINMZFAY-AFEGWXKPSA-N
• XLogP: 10.03
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.21
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate?

The IUPAC name of methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate (CID 134863630) is methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate.

What is the SMILES notation for methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate?

The canonical SMILES for methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate?

The InChIKey is AGDAQUBINMZFAY-AFEGWXKPSA-N. The full InChI is InChI=1S/C38H67NO5Si3/c1-36(2,3)45(11,12)42-29-32(39(27-30-23-19-17-20-24-30)28-31-25-21-18-22-26-31)33(43-46(13,14)37(4,5)6)34(35(40)41-10)44-47(15,16)38(7,8)9/h17-26,32-34H,27-29H2,1-16H3/t32-,33-,34-/m0/s1.

What are the key properties of methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate?

methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate has a molecular weight of 702.21 g/mol, XLogP of 10.03, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanoate is sourced from PubChem (CID 134863630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).