3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid

C15H18F3NO4 — CID 119191521

IUPAC3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C(C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-3-19(9-8-13(20)21)14(22)10(2)23-12-7-5-4-6-11(12)15(16,17)18/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyCLVXRHFXVXCLIA-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.80
Rot. Bonds7

About 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid

3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid (PubChem CID 119191521) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid
PubChem CID119191521
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C(C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-3-19(9-8-13(20)21)14(22)10(2)23-12-7-5-4-6-11(12)15(16,17)18/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyCLVXRHFXVXCLIA-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-amino-2-(trifluoromethyl)phenoxy]-N,N-diethylpropanamide
CID 61389463
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 111543293
3-[ethyl-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119190845
(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
CID 119191723
3-[2-(2-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989857
N-[2-(ethylamino)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119507555
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124693217
2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119254881
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate
CID 43536036
N-butyl-N-ethyl-2-phenoxypropanamide
CID 2915016

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid (CID 119191521) is 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)C(C)Oc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid?
The InChIKey is CLVXRHFXVXCLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-3-19(9-8-13(20)21)14(22)10(2)23-12-7-5-4-6-11(12)15(16,17)18/h4-7,10H,3,8-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid?
3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 119191521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).