(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate

C17H18N2O3 — CID 7308029

IUPAC(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
SMILESCc1ccc(C(=O)C[C@H]([NH2+]Cc2cccnc2)C(=O)[O-])cc1
InChIInChI=1S/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyAULIMKFLATWWGW-HNNXBMFYSA-N
MW298.34 g/mol
LogP-0.16
Rot. Bonds7

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

(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate (PubChem CID 7308029) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
PubChem CID7308029
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
SMILESCc1ccc(C(=O)C[C@H]([NH2+]Cc2cccnc2)C(=O)[O-])cc1
InChIInChI=1S/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyAULIMKFLATWWGW-HNNXBMFYSA-N
XLogP-0.16
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7592514
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 94270981
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
4-(4-methylphenyl)-4-oxo-N-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 110618743
1-(2-fluoro-4-methylphenyl)-2-pyridin-3-ylethanone
CID 115799155
1-(4-methylphenyl)-2-(pyridin-3-ylmethylideneamino)ethanone
CID 160987415
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
1-(3,4-difluorophenyl)-2-pyridin-3-ylethanone
CID 62800700
1-(3,4-dimethylphenyl)-2-pyridin-3-ylethanone
CID 62548685

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
The IUPAC name of (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate (CID 7308029) is (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate is Cc1ccc(C(=O)C[C@H]([NH2+]Cc2cccnc2)C(=O)[O-])cc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
The InChIKey is AULIMKFLATWWGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate?
(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate has a molecular weight of 298.34 g/mol, XLogP of -0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate is sourced from PubChem (CID 7308029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).