2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid

C14H27FN4O2Si — CID 72704294

IUPAC2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid
SMILESCC(C)(C)[Si](F)(Cc1cn(CC(N)C(=O)O)nn1)C(C)(C)C
InChIInChI=1S/C14H27FN4O2Si/c1-13(2,3)22(15,14(4,5)6)9-10-7-19(18-17-10)8-11(16)12(20)21/h7,11H,8-9,16H2,1-6H3,(H,20,21)
InChIKeyUWBUSBMIKUOYTK-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.29
Rot. Bonds5

About 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid

2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid (PubChem CID 72704294) has the molecular formula C14H27FN4O2Si and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid
PubChem CID72704294
Molecular FormulaC14H27FN4O2Si
Molecular Weight330.48 g/mol
Exact Mass330.19
IUPAC Name2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid
SMILESCC(C)(C)[Si](F)(Cc1cn(CC(N)C(=O)O)nn1)C(C)(C)C
InChIInChI=1S/C14H27FN4O2Si/c1-13(2,3)22(15,14(4,5)6)9-10-7-19(18-17-10)8-11(16)12(20)21/h7,11H,8-9,16H2,1-6H3,(H,20,21)
InChIKeyUWBUSBMIKUOYTK-UHFFFAOYSA-N
XLogP2.29
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid (CID 72704294) is 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid is CC(C)(C)[Si](F)(Cc1cn(CC(N)C(=O)O)nn1)C(C)(C)C.
What is the InChIKey of 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid?
The InChIKey is UWBUSBMIKUOYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FN4O2Si/c1-13(2,3)22(15,14(4,5)6)9-10-7-19(18-17-10)8-11(16)12(20)21/h7,11H,8-9,16H2,1-6H3,(H,20,21).
What are the key properties of 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid?
2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid has a molecular weight of 330.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 72704294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).