(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid

C14H14NO2+ — CID 7279437

IUPAC(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H13NO2/c1-11(14(16)17)15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-11H,1H3/p+1/t11-/m0/s1
InChIKeyKHEXKJKHZZMJHD-NSHDSACASA-O
MW228.27 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid

(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid (PubChem CID 7279437) has the molecular formula C14H14NO2+ and a molecular weight of 228.27 g/mol. Its IUPAC name is (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
PubChem CID7279437
Molecular FormulaC14H14NO2+
Molecular Weight228.27 g/mol
Exact Mass228.10
IUPAC Name(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H13NO2/c1-11(14(16)17)15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-11H,1H3/p+1/t11-/m0/s1
InChIKeyKHEXKJKHZZMJHD-NSHDSACASA-O
XLogP2.29
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
CID 3151110
2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257
[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate
CID 140815406
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
1,1'-biphenyl;3-hydroxy-2-(methylamino)propanoic acid
CID 174733531
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid (CID 7279437) is (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid is C[C@@H](C(=O)O)[n+]1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid?
The InChIKey is KHEXKJKHZZMJHD-NSHDSACASA-O. The full InChI is InChI=1S/C14H13NO2/c1-11(14(16)17)15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-11H,1H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid?
(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid is sourced from PubChem (CID 7279437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).