2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid

C19H18F3NO4 — CID 119254881

IUPAC2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H18F3NO4/c1-12(27-16-10-6-5-9-15(16)19(20,21)22)17(24)23-11-14(18(25)26)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyKXBSDSXOLYOYAN-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.46
Rot. Bonds7

About 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid

2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid (PubChem CID 119254881) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
PubChem CID119254881
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H18F3NO4/c1-12(27-16-10-6-5-9-15(16)19(20,21)22)17(24)23-11-14(18(25)26)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyKXBSDSXOLYOYAN-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
N-[2-(ethylamino)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119507555
(2R)-N-(1,3-thiazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95308650
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
(2R)-N-[2-(1,3-thiazol-2-yl)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95307077
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
(2S)-N-(2-imidazol-1-ylethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95278922
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861
N-(1-aminohexan-2-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119667198
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
(2S)-2-(2,3-dichlorophenoxy)-N-[(2R)-2-phenylpropyl]propanamide
CID 8604307
(2S)-N-(2,5-dimethylpyrazol-3-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95284436

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
The IUPAC name of 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid (CID 119254881) is 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid is CC(Oc1ccccc1C(F)(F)F)C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
The InChIKey is KXBSDSXOLYOYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12(27-16-10-6-5-9-15(16)19(20,21)22)17(24)23-11-14(18(25)26)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 119254881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).