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

C15H18F3NO4 — CID 119228746

IUPAC2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CCc1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-10(14(21)22)9-19(2)13(20)8-7-11-5-3-4-6-12(11)23-15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,21,22)
InChIKeyYIEJMBKWWKKQJL-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.70
Rot. Bonds7

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

2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid (PubChem CID 119228746) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
PubChem CID119228746
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CCc1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-10(14(21)22)9-19(2)13(20)8-7-11-5-3-4-6-12(11)23-15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,21,22)
InChIKeyYIEJMBKWWKKQJL-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204
N-(3-amino-4-methylpentyl)-N-methyl-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 119660284
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
N-methyl-3-(4-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55550183
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55870983
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119278540
4-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119278553
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid (CID 119228746) is 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid is CC(CN(C)C(=O)CCc1ccccc1OC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is YIEJMBKWWKKQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-10(14(21)22)9-19(2)13(20)8-7-11-5-3-4-6-12(11)23-15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 119228746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).