(2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid

C15H13F3N2O5 — CID 59340081

IUPAC(2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1c(O)c2ccc(C(F)(F)F)cc2n(C)c1=O)C(=O)O
InChIInChI=1S/C15H13F3N2O5/c1-6(14(24)25)19-12(22)10-11(21)8-4-3-7(15(16,17)18)5-9(8)20(2)13(10)23/h3-6,21H,1-2H3,(H,19,22)(H,24,25)/t6-/m1/s1
InChIKeyHJRSTWRGACBMNH-ZCFIWIBFSA-N
MW358.27 g/mol
LogP1.47
Rot. Bonds3

About (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid

(2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid (PubChem CID 59340081) has the molecular formula C15H13F3N2O5 and a molecular weight of 358.27 g/mol. Its IUPAC name is (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid
PubChem CID59340081
Molecular FormulaC15H13F3N2O5
Molecular Weight358.27 g/mol
Exact Mass358.08
IUPAC Name(2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1c(O)c2ccc(C(F)(F)F)cc2n(C)c1=O)C(=O)O
InChIInChI=1S/C15H13F3N2O5/c1-6(14(24)25)19-12(22)10-11(21)8-4-3-7(15(16,17)18)5-9(8)20(2)13(10)23/h3-6,21H,1-2H3,(H,19,22)(H,24,25)/t6-/m1/s1
InChIKeyHJRSTWRGACBMNH-ZCFIWIBFSA-N
XLogP1.47
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid (CID 59340081) is (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)c1c(O)c2ccc(C(F)(F)F)cc2n(C)c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is HJRSTWRGACBMNH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C15H13F3N2O5/c1-6(14(24)25)19-12(22)10-11(21)8-4-3-7(15(16,17)18)5-9(8)20(2)13(10)23/h3-6,21H,1-2H3,(H,19,22)(H,24,25)/t6-/m1/s1.
What are the key properties of (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid?
(2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 358.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)quinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59340081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).