2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid

C12H15F3N2O5 — CID 75310875

IUPAC2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid
SMILESCC(NCc1cc(=O)c(O)c(C(O)C(F)(F)F)n1C)C(=O)O
InChIInChI=1S/C12H15F3N2O5/c1-5(11(21)22)16-4-6-3-7(18)9(19)8(17(6)2)10(20)12(13,14)15/h3,5,10,16,19-20H,4H2,1-2H3,(H,21,22)
InChIKeyKHAHUPMQKHERKW-UHFFFAOYSA-N
MW324.26 g/mol
LogP0.25
Rot. Bonds5

About 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid

2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid (PubChem CID 75310875) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid
PubChem CID75310875
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid
SMILESCC(NCc1cc(=O)c(O)c(C(O)C(F)(F)F)n1C)C(=O)O
InChIInChI=1S/C12H15F3N2O5/c1-5(11(21)22)16-4-6-3-7(18)9(19)8(17(6)2)10(20)12(13,14)15/h3,5,10,16,19-20H,4H2,1-2H3,(H,21,22)
InChIKeyKHAHUPMQKHERKW-UHFFFAOYSA-N
XLogP0.25
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid (CID 75310875) is 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid is CC(NCc1cc(=O)c(O)c(C(O)C(F)(F)F)n1C)C(=O)O.
What is the InChIKey of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid?
The InChIKey is KHAHUPMQKHERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c1-5(11(21)22)16-4-6-3-7(18)9(19)8(17(6)2)10(20)12(13,14)15/h3,5,10,16,19-20H,4H2,1-2H3,(H,21,22).
What are the key properties of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid?
2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid has a molecular weight of 324.26 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 75310875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).