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

C19H19F2NO3 — CID 120541021

IUPAC3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CCc2cccc(F)c2F)cc1)C(=O)O
InChIInChI=1S/C19H19F2NO3/c1-12(19(24)25)11-13-5-8-15(9-6-13)22-17(23)10-7-14-3-2-4-16(20)18(14)21/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLQYWAHRWDUUQFC-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.80
Rot. Bonds7

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

3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 120541021) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID120541021
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CCc2cccc(F)c2F)cc1)C(=O)O
InChIInChI=1S/C19H19F2NO3/c1-12(19(24)25)11-13-5-8-15(9-6-13)22-17(23)10-7-14-3-2-4-16(20)18(14)21/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLQYWAHRWDUUQFC-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-difluorophenyl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110922797
(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
CID 97324559
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid
CID 120540728
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-(2-fluorophenyl)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
CID 100714513
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927
3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541256

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid (CID 120541021) is 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)CCc2cccc(F)c2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is LQYWAHRWDUUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-12(19(24)25)11-13-5-8-15(9-6-13)22-17(23)10-7-14-3-2-4-16(20)18(14)21/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid?
3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 347.36 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).