[tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate

C33H53NO7SSi — CID 175063070

About [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate

[tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate (PubChem CID 175063070) has the molecular formula C33H53NO7SSi and a molecular weight of 635.94 g/mol. Its IUPAC name is [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate.

Molecular Properties

• Compound Name: [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate
• PubChem CID: 175063070
• Molecular Formula: C33H53NO7SSi
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.33
• IUPAC Name: [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate
• SMILES: CCC(=O)ON(CCOCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H53NO7SSi/c1-10-30(35)41-34(31(2,3)4)22-24-38-25-26-42(36,37)39-27-33(8,9)21-23-40-43(32(5,6)7,28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20H,10,21-27H2,1-9H3
• InChIKey: VHHVZHZHXAIKJB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate?

The IUPAC name of [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate (CID 175063070) is [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate.

What is the SMILES notation for [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate?

The canonical SMILES for [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate is CCC(=O)ON(CCOCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate?

The InChIKey is VHHVZHZHXAIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO7SSi/c1-10-30(35)41-34(31(2,3)4)22-24-38-25-26-42(36,37)39-27-33(8,9)21-23-40-43(32(5,6)7,28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20H,10,21-27H2,1-9H3.

What are the key properties of [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate?

[tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate has a molecular weight of 635.94 g/mol, XLogP of 5.31, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate is sourced from PubChem (CID 175063070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).