(2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid

C12H13F3N2O4 — CID 61138011

IUPAC(2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-5(2)8(11(20)21)17-10(19)6-3-4-7(12(13,14)15)16-9(6)18/h3-5,8H,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyVXYDPYWRVRBSDX-QMMMGPOBSA-N
MW306.24 g/mol
LogP1.23
Rot. Bonds4

About (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 61138011) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid
PubChem CID61138011
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-5(2)8(11(20)21)17-10(19)6-3-4-7(12(13,14)15)16-9(6)18/h3-5,8H,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyVXYDPYWRVRBSDX-QMMMGPOBSA-N
XLogP1.23
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid (CID 61138011) is (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is VXYDPYWRVRBSDX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-5(2)8(11(20)21)17-10(19)6-3-4-7(12(13,14)15)16-9(6)18/h3-5,8H,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 61138011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).