tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate

C28H42NO7PSi — CID 101226017

About tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate

tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate (PubChem CID 101226017) has the molecular formula C28H42NO7PSi and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
• PubChem CID: 101226017
• Molecular Formula: C28H42NO7PSi
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.25
• IUPAC Name: tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
• SMILES: COP(=O)(CC(=O)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C28H42NO7PSi/c1-27(2,3)36-26(31)29-24(25(30)21-37(32,33-7)34-8)19-20-35-38(28(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24H,19-21H2,1-8H3,(H,29,31)/t24-/m0/s1
• InChIKey: PIXWJMGGNWKMPF-DEOSSOPVSA-N
• XLogP: 4.90
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate (CID 101226017) is tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate is COP(=O)(CC(=O)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)OC.

What is the InChIKey of tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate?

The InChIKey is PIXWJMGGNWKMPF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42NO7PSi/c1-27(2,3)36-26(31)29-24(25(30)21-37(32,33-7)34-8)19-20-35-38(28(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24H,19-21H2,1-8H3,(H,29,31)/t24-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate?

tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate has a molecular weight of 563.70 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 101226017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).