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

C15H29FN4O2Si — CID 72704295

IUPAC2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid
SMILESCC(C)(C)[Si](F)(CCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C
InChIInChI=1S/C15H29FN4O2Si/c1-14(2,3)23(16,15(4,5)6)8-7-20-10-11(18-19-20)9-12(17)13(21)22/h10,12H,7-9,17H2,1-6H3,(H,21,22)
InChIKeySAWSFRBZNMLAJW-UHFFFAOYSA-N
MW344.51 g/mol
LogP2.75
Rot. Bonds6

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

2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid (PubChem CID 72704295) has the molecular formula C15H29FN4O2Si and a molecular weight of 344.51 g/mol. Its IUPAC name is 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid
PubChem CID72704295
Molecular FormulaC15H29FN4O2Si
Molecular Weight344.51 g/mol
Exact Mass344.20
IUPAC Name2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid
SMILESCC(C)(C)[Si](F)(CCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C
InChIInChI=1S/C15H29FN4O2Si/c1-14(2,3)23(16,15(4,5)6)8-7-20-10-11(18-19-20)9-12(17)13(21)22/h10,12H,7-9,17H2,1-6H3,(H,21,22)
InChIKeySAWSFRBZNMLAJW-UHFFFAOYSA-N
XLogP2.75
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 52.75
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-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid (CID 72704295) is 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid is CC(C)(C)[Si](F)(CCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C.
What is the InChIKey of 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid?
The InChIKey is SAWSFRBZNMLAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FN4O2Si/c1-14(2,3)23(16,15(4,5)6)8-7-20-10-11(18-19-20)9-12(17)13(21)22/h10,12H,7-9,17H2,1-6H3,(H,21,22).
What are the key properties of 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid has a molecular weight of 344.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-[ditert-butyl(fluoro)silyl]ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 72704295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).