2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid

C13H15F3N2O4 — CID 122066336

IUPAC2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O4/c1-8(12(20)21)11(19)17-5-4-9-2-3-10(18-6-9)22-7-13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyDVNAMAAIHUFDLW-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.40
Rot. Bonds7

About 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid

2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid (PubChem CID 122066336) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid
PubChem CID122066336
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O4/c1-8(12(20)21)11(19)17-5-4-9-2-3-10(18-6-9)22-7-13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyDVNAMAAIHUFDLW-UHFFFAOYSA-N
XLogP1.40
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrazine-2-carboxylic acid
CID 122055040
1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122010646
2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111136248
N-(4-phenylbutan-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 24603270
3-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 62669799
N-[1-oxo-1-(propylamino)propan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 42933993
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 26029790
2-methyl-1-(3-methylbutyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110977027
2-methyl-3-(methylamino)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 79195926
2-(1-methylindazol-6-yl)-N-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 67290272
5-(iodomethyl)-2-(2,2,2-trifluoroethoxy)pyridine
CID 162562842
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111882203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid (CID 122066336) is 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid is CC(C(=O)O)C(=O)NCCc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid?
The InChIKey is DVNAMAAIHUFDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-8(12(20)21)11(19)17-5-4-9-2-3-10(18-6-9)22-7-13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid?
2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid has a molecular weight of 320.27 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid is sourced from PubChem (CID 122066336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).