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

C14H16F3NO4 — CID 119233204

IUPAC3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-18(9-8-13(20)21)12(19)7-6-10-4-2-3-5-11(10)22-14(15,16)17/h2-5H,6-9H2,1H3,(H,20,21)
InChIKeyYRNGNZOZPOLABE-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.45
Rot. Bonds7

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

3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid (PubChem CID 119233204) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
PubChem CID119233204
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-18(9-8-13(20)21)12(19)7-6-10-4-2-3-5-11(10)22-14(15,16)17/h2-5H,6-9H2,1H3,(H,20,21)
InChIKeyYRNGNZOZPOLABE-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119228746
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
3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
CID 107273041
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
4-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119278553
3-(2-methoxyphenyl)-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
CID 9220530
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
methyl 4-[3-(2-methoxyphenyl)propanoyl-methylamino]butanoate
CID 60714452
N-piperidin-4-yl-N-propyl-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 119825481

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid (CID 119233204) is 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CCc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is YRNGNZOZPOLABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-18(9-8-13(20)21)12(19)7-6-10-4-2-3-5-11(10)22-14(15,16)17/h2-5H,6-9H2,1H3,(H,20,21).
What are the key properties of 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid?
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 319.28 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 119233204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).