2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid

C15H18F3NO3 — CID 119187474

IUPAC2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(12(20)19-14(2,3)13(21)22)7-10-5-4-6-11(8-10)15(16,17)18/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQILYXEAZFACUNX-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.86
Rot. Bonds5

About 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid

2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid (PubChem CID 119187474) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
PubChem CID119187474
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(12(20)19-14(2,3)13(21)22)7-10-5-4-6-11(8-10)15(16,17)18/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQILYXEAZFACUNX-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111479963
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138480847
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119191026
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 120947569
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111543235
N-[2-(aminomethyl)cyclopentyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119601607
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid (CID 119187474) is 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid is CC(Cc1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is QILYXEAZFACUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(12(20)19-14(2,3)13(21)22)7-10-5-4-6-11(8-10)15(16,17)18/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 317.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 119187474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).