(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate

C16H15F2N3O3 — CID 7592514

IUPAC(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
SMILESO=C(C[C@H]([NH2+]Cc1cccnc1)C(=O)[O-])Nc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3O3/c17-11-3-4-13(12(18)6-11)21-15(22)7-14(16(23)24)20-9-10-2-1-5-19-8-10/h1-6,8,14,20H,7,9H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyPVFCKIULEPESOD-AWEZNQCLSA-N
MW335.31 g/mol
LogP-0.43
Rot. Bonds7

About (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate

(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate (PubChem CID 7592514) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
PubChem CID7592514
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
SMILESO=C(C[C@H]([NH2+]Cc1cccnc1)C(=O)[O-])Nc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3O3/c17-11-3-4-13(12(18)6-11)21-15(22)7-14(16(23)24)20-9-10-2-1-5-19-8-10/h1-6,8,14,20H,7,9H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyPVFCKIULEPESOD-AWEZNQCLSA-N
XLogP-0.43
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7592556
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592582
(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7308029
N-(2,4-difluorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963619
5-N-(2,4-difluorophenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106077
N-(2,4-difluorophenyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109235467
N-(2,4-difluorophenyl)-6-(pyridin-3-ylmethylamino)pyridazine-3-carboxamide
CID 109121063
N-(5-fluoro-2-methylphenyl)-3-pyridin-3-ylpropanamide
CID 9208566
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-pyridin-3-ylacetamide
CID 62688853
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
The IUPAC name of (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate (CID 7592514) is (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate is O=C(C[C@H]([NH2+]Cc1cccnc1)C(=O)[O-])Nc1ccc(F)cc1F.
What is the InChIKey of (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
The InChIKey is PVFCKIULEPESOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c17-11-3-4-13(12(18)6-11)21-15(22)7-14(16(23)24)20-9-10-2-1-5-19-8-10/h1-6,8,14,20H,7,9H2,(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate has a molecular weight of 335.31 g/mol, XLogP of -0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate is sourced from PubChem (CID 7592514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).