(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide

C16H17N2O3+ — CID 8773398

IUPAC(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)[n+]2cccc(O)c2)cc1
InChIInChI=1S/C16H16N2O3/c1-11(18-9-3-4-15(20)10-18)16(21)17-14-7-5-13(6-8-14)12(2)19/h3-11H,1-2H3,(H-,17,19,20,21)/p+1/t11-/m0/s1
InChIKeyLESJTUPNSGSHGC-NSHDSACASA-O
MW285.32 g/mol
LogP2.08
Rot. Bonds4

About (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide

(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide (PubChem CID 8773398) has the molecular formula C16H17N2O3+ and a molecular weight of 285.32 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
PubChem CID8773398
Molecular FormulaC16H17N2O3+
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)[n+]2cccc(O)c2)cc1
InChIInChI=1S/C16H16N2O3/c1-11(18-9-3-4-15(20)10-18)16(21)17-14-7-5-13(6-8-14)12(2)19/h3-11H,1-2H3,(H-,17,19,20,21)/p+1/t11-/m0/s1
InChIKeyLESJTUPNSGSHGC-NSHDSACASA-O
XLogP2.08
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 8773410
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
CID 8773614
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8773502
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 8830953
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8773605
1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
CID 8831673
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(2-methoxyphenyl)propanamide
CID 8773631
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
(2R)-N-(4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827101
(2S)-N-(4-acetylphenyl)-2-(benzhydrylamino)propanamide
CID 7516109

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide (CID 8773398) is (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)[n+]2cccc(O)c2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
The InChIKey is LESJTUPNSGSHGC-NSHDSACASA-O. The full InChI is InChI=1S/C16H16N2O3/c1-11(18-9-3-4-15(20)10-18)16(21)17-14-7-5-13(6-8-14)12(2)19/h3-11H,1-2H3,(H-,17,19,20,21)/p+1/t11-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide?
(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide has a molecular weight of 285.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8773398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).