3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid

C19H20FNO3 — CID 120541256

IUPAC3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C(C)c2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C19H20FNO3/c1-12(19(23)24)10-14-6-8-17(9-7-14)21-18(22)13(2)15-4-3-5-16(20)11-15/h3-9,11-13H,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIBOFXIQUYKLOEZ-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.83
Rot. Bonds6

About 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid

3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 120541256) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID120541256
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C(C)c2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C19H20FNO3/c1-12(19(23)24)10-14-6-8-17(9-7-14)21-18(22)13(2)15-4-3-5-16(20)11-15/h3-9,11-13H,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIBOFXIQUYKLOEZ-UHFFFAOYSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180
N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
(2S)-2-(3-benzoylphenyl)-N-(4-fluorophenyl)propanamide
CID 837003
2-(3-aminophenyl)-N-(3-fluorophenyl)propanamide
CID 106590704
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251
2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 75383446
3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541285
5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541021

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid (CID 120541256) is 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C(C)c2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is IBOFXIQUYKLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-12(19(23)24)10-14-6-8-17(9-7-14)21-18(22)13(2)15-4-3-5-16(20)11-15/h3-9,11-13H,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).