benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate

C30H36N4O4Si — CID 140879359

About benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate

benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate (PubChem CID 140879359) has the molecular formula C30H36N4O4Si and a molecular weight of 544.73 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
• PubChem CID: 140879359
• Molecular Formula: C30H36N4O4Si
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.25
• IUPAC Name: benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
• SMILES: CC(C)(C)[Si](OC[C@@H](O)[C@@H](Cn1nccn1)NC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H36N4O4Si/c1-30(2,3)39(25-15-9-5-10-16-25,26-17-11-6-12-18-26)38-23-28(35)27(21-34-31-19-20-32-34)33-29(36)37-22-24-13-7-4-8-14-24/h4-20,27-28,35H,21-23H2,1-3H3,(H,33,36)/t27-,28-/m1/s1
• InChIKey: FUADJTXGBBEFQS-VSGBNLITSA-N
• XLogP: 3.51
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate (CID 140879359) is benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate is CC(C)(C)[Si](OC[C@@H](O)[C@@H](Cn1nccn1)NC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

The InChIKey is FUADJTXGBBEFQS-VSGBNLITSA-N. The full InChI is InChI=1S/C30H36N4O4Si/c1-30(2,3)39(25-15-9-5-10-16-25,26-17-11-6-12-18-26)38-23-28(35)27(21-34-31-19-20-32-34)33-29(36)37-22-24-13-7-4-8-14-24/h4-20,27-28,35H,21-23H2,1-3H3,(H,33,36)/t27-,28-/m1/s1.

What are the key properties of benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate has a molecular weight of 544.73 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 140879359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).