(2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine

C31H41NO5Si — CID 72793402

About (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine

(2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine (PubChem CID 72793402) has the molecular formula C31H41NO5Si and a molecular weight of 535.76 g/mol. Its IUPAC name is (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine.

Molecular Properties

• Compound Name: (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine
• PubChem CID: 72793402
• Molecular Formula: C31H41NO5Si
• Molecular Weight: 535.76 g/mol
• Exact Mass: 535.28
• IUPAC Name: (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine
• SMILES: COCO[C@@H](/C=N/Cc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC
• InChI: InChI=1S/C31H41NO5Si/c1-31(2,3)38(27-17-11-7-12-18-27,28-19-13-8-14-20-28)37-23-30(36-25-34-5)29(35-24-33-4)22-32-21-26-15-9-6-10-16-26/h6-20,22,29-30H,21,23-25H2,1-5H3/b32-22+/t29-,30-/m0/s1
• InChIKey: JAXWALJLUPEJPZ-PNZJSVPPSA-N
• XLogP: 4.81
• TPSA: 58.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.76
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine?

The IUPAC name of (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine (CID 72793402) is (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine.

What is the SMILES notation for (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine?

The canonical SMILES for (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine is COCO[C@@H](/C=N/Cc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC.

What is the InChIKey of (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine?

The InChIKey is JAXWALJLUPEJPZ-PNZJSVPPSA-N. The full InChI is InChI=1S/C31H41NO5Si/c1-31(2,3)38(27-17-11-7-12-18-27,28-19-13-8-14-20-28)37-23-30(36-25-34-5)29(35-24-33-4)22-32-21-26-15-9-6-10-16-26/h6-20,22,29-30H,21,23-25H2,1-5H3/b32-22+/t29-,30-/m0/s1.

What are the key properties of (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine?

(2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine has a molecular weight of 535.76 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine is sourced from PubChem (CID 72793402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).