(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid

C13H15F3N2O4 — CID 119363916

IUPAC(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-6(2)5-8(12(21)22)17-10(19)7-3-4-9(13(14,15)16)18-11(7)20/h3-4,6,8H,5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t8-/m1/s1
InChIKeyVXUJRFLRCYBQDV-MRVPVSSYSA-N
MW320.27 g/mol
LogP1.62
Rot. Bonds5

About (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid

(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 119363916) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
PubChem CID119363916
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-6(2)5-8(12(21)22)17-10(19)7-3-4-9(13(14,15)16)18-11(7)20/h3-4,6,8H,5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t8-/m1/s1
InChIKeyVXUJRFLRCYBQDV-MRVPVSSYSA-N
XLogP1.62
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid (CID 119363916) is (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is VXUJRFLRCYBQDV-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-6(2)5-8(12(21)22)17-10(19)7-3-4-9(13(14,15)16)18-11(7)20/h3-4,6,8H,5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t8-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 320.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119363916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).