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

C15H18F3NO3 — CID 119237428

IUPAC2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
SMILESCC(CNC(=O)CC(C)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(7-13(20)19-8-10(2)14(21)22)11-5-3-4-6-12(11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyONCZFEWNNGRSNM-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.04
Rot. Bonds6

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

2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid (PubChem CID 119237428) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
PubChem CID119237428
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
SMILESCC(CNC(=O)CC(C)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(7-13(20)19-8-10(2)14(21)22)11-5-3-4-6-12(11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyONCZFEWNNGRSNM-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminopropyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119408524
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
CID 119242380
N-(3-methyl-2-pyridin-3-ylbutyl)-3-[2-(trifluoromethyl)phenyl]butanamide
CID 71860186
N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide
CID 120604289
N-[3-(aminomethyl)pentan-3-yl]-3-[2-(trifluoromethyl)phenyl]butanamide
CID 119571655
N-(2-pyrrolidin-3-ylethyl)-3-[2-(trifluoromethyl)phenyl]butanamide
CID 119537602
N-(piperidin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119464051
3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
CID 119237323
2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid
CID 75513474
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-4-methylpentanamide
CID 60591572
2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
CID 119231077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid (CID 119237428) is 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid is CC(CNC(=O)CC(C)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid?
The InChIKey is ONCZFEWNNGRSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(7-13(20)19-8-10(2)14(21)22)11-5-3-4-6-12(11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid?
2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid has a molecular weight of 317.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid is sourced from PubChem (CID 119237428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).