(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid

C13H14F3NO4 — CID 119238412

IUPAC(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-7(12(19)20)17-11(18)8(2)21-10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,18)(H,19,20)/t7-,8?/m0/s1
InChIKeyXLNLXWAOFCKMMK-JAMMHHFISA-N
MW305.25 g/mol
LogP2.06
Rot. Bonds5

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

(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid (PubChem CID 119238412) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
PubChem CID119238412
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-7(12(19)20)17-11(18)8(2)21-10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,18)(H,19,20)/t7-,8?/m0/s1
InChIKeyXLNLXWAOFCKMMK-JAMMHHFISA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[2-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 54990962
2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119254881
N-[2-(ethylamino)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119507555
N-(1-aminohexan-2-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119667198
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 100696900
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)-N-[2-(1,3-thiazol-2-yl)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95307077
(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98361877
(2S)-N-(1-methylpyrazol-3-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95328097
(2R,4R)-2-cyano-3-oxo-N-propyl-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98132560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid (CID 119238412) is (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid is CC(Oc1ccccc1C(F)(F)F)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
The InChIKey is XLNLXWAOFCKMMK-JAMMHHFISA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-7(12(19)20)17-11(18)8(2)21-10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,18)(H,19,20)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid?
(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 119238412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).