4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid

C25H37NO3Si — CID 170573007

IUPAC4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid
SMILESCN(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCC(=O)O
InChIInChI=1S/C25H37NO3Si/c1-25(2,3)30(22-14-7-5-8-15-22,23-16-9-6-10-17-23)29-21-12-11-19-26(4)20-13-18-24(27)28/h5-10,14-17H,11-13,18-21H2,1-4H3,(H,27,28)
InChIKeyXLAGGOKCHTYPOH-UHFFFAOYSA-N
MW427.66 g/mol
LogP4.14
Rot. Bonds12

About 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid

4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid (PubChem CID 170573007) has the molecular formula C25H37NO3Si and a molecular weight of 427.66 g/mol. Its IUPAC name is 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid
PubChem CID170573007
Molecular FormulaC25H37NO3Si
Molecular Weight427.66 g/mol
Exact Mass427.25
IUPAC Name4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid
SMILESCN(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCC(=O)O
InChIInChI=1S/C25H37NO3Si/c1-25(2,3)30(22-14-7-5-8-15-22,23-16-9-6-10-17-23)29-21-12-11-19-26(4)20-13-18-24(27)28/h5-10,14-17H,11-13,18-21H2,1-4H3,(H,27,28)
InChIKeyXLAGGOKCHTYPOH-UHFFFAOYSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid?
The IUPAC name of 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid (CID 170573007) is 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid?
The canonical SMILES for 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid is CN(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCC(=O)O.
What is the InChIKey of 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid?
The InChIKey is XLAGGOKCHTYPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3Si/c1-25(2,3)30(22-14-7-5-8-15-22,23-16-9-6-10-17-23)29-21-12-11-19-26(4)20-13-18-24(27)28/h5-10,14-17H,11-13,18-21H2,1-4H3,(H,27,28).
What are the key properties of 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid?
4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid has a molecular weight of 427.66 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoic acid is sourced from PubChem (CID 170573007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).