3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid

C12H13F3N2O4 — CID 79791861

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCn1ccccc1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-11(10(20)21,12(13,14)15)16-8(18)5-7-17-6-3-2-4-9(17)19/h2-4,6H,5,7H2,1H3,(H,16,18)(H,20,21)
InChIKeyYFUNXASPAJZSNI-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.76
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid (PubChem CID 79791861) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
PubChem CID79791861
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCn1ccccc1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-11(10(20)21,12(13,14)15)16-8(18)5-7-17-6-3-2-4-9(17)19/h2-4,6H,5,7H2,1H3,(H,16,18)(H,20,21)
InChIKeyYFUNXASPAJZSNI-UHFFFAOYSA-N
XLogP0.76
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,3-trimethyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 65266103
N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-oxo-1-pyridinyl)propanamide
CID 103946026
3-(2-oxo-1-pyridinyl)propanehydrazide
CID 43346089
2,2-dimethyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]propanamide
CID 86996735
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(2-oxo-1-pyridinyl)propanamide
CID 103941143
N-(4-acetamidophenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86979387
3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 81063006
N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 109381038
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 103945268
N-[(4-fluorophenyl)methyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 86979441
2-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 80539147
N-[2-(tert-butylsulfamoyl)phenyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 86840883

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid (CID 79791861) is 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid is CC(NC(=O)CCn1ccccc1=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
The InChIKey is YFUNXASPAJZSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(10(20)21,12(13,14)15)16-8(18)5-7-17-6-3-2-4-9(17)19/h2-4,6H,5,7H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid has a molecular weight of 306.24 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid is sourced from PubChem (CID 79791861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).