3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid

C21H24FNO3 — CID 4034195

IUPAC3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)16-8-6-15(7-9-16)18(13-20(25)26)23-19(24)12-14-4-10-17(22)11-5-14/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyUQPJPMNXHOLSNM-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.00
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid

3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid (PubChem CID 4034195) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid
PubChem CID4034195
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)16-8-6-15(7-9-16)18(13-20(25)26)23-19(24)12-14-4-10-17(22)11-5-14/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyUQPJPMNXHOLSNM-UHFFFAOYSA-N
XLogP4.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid (CID 4034195) is 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
The InChIKey is UQPJPMNXHOLSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-21(2,3)16-8-6-15(7-9-16)18(13-20(25)26)23-19(24)12-14-4-10-17(22)11-5-14/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid has a molecular weight of 357.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 4034195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).