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

C16H31FN4O2Si — CID 72704296

IUPAC2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid
SMILESCC(C)(C)[Si](F)(CCCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C
InChIInChI=1S/C16H31FN4O2Si/c1-15(2,3)24(17,16(4,5)6)9-7-8-21-11-12(19-20-21)10-13(18)14(22)23/h11,13H,7-10,18H2,1-6H3,(H,22,23)
InChIKeyDHWMVTHTVFYJSK-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.14
Rot. Bonds7

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

2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid (PubChem CID 72704296) has the molecular formula C16H31FN4O2Si and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid
PubChem CID72704296
Molecular FormulaC16H31FN4O2Si
Molecular Weight358.53 g/mol
Exact Mass358.22
IUPAC Name2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid
SMILESCC(C)(C)[Si](F)(CCCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C
InChIInChI=1S/C16H31FN4O2Si/c1-15(2,3)24(17,16(4,5)6)9-7-8-21-11-12(19-20-21)10-13(18)14(22)23/h11,13H,7-10,18H2,1-6H3,(H,22,23)
InChIKeyDHWMVTHTVFYJSK-UHFFFAOYSA-N
XLogP3.14
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.14
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-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid (CID 72704296) is 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid is CC(C)(C)[Si](F)(CCCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C.
What is the InChIKey of 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid?
The InChIKey is DHWMVTHTVFYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN4O2Si/c1-15(2,3)24(17,16(4,5)6)9-7-8-21-11-12(19-20-21)10-13(18)14(22)23/h11,13H,7-10,18H2,1-6H3,(H,22,23).
What are the key properties of 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid has a molecular weight of 358.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[3-[ditert-butyl(fluoro)silyl]propyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 72704296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).