4-anilino-4-oxo-2-(propylazaniumyl)butanoate

C13H18N2O3 — CID 6914815

IUPAC4-anilino-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+]C(CC(=O)Nc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-8-14-11(13(17)18)9-12(16)15-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLSMAZRAFLNXOAL-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.89
Rot. Bonds7

About 4-anilino-4-oxo-2-(propylazaniumyl)butanoate

4-anilino-4-oxo-2-(propylazaniumyl)butanoate (PubChem CID 6914815) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-anilino-4-oxo-2-(propylazaniumyl)butanoate.

Molecular Properties

Compound Name4-anilino-4-oxo-2-(propylazaniumyl)butanoate
PubChem CID6914815
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-anilino-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+]C(CC(=O)Nc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-8-14-11(13(17)18)9-12(16)15-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLSMAZRAFLNXOAL-UHFFFAOYSA-N
XLogP-0.89
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
CID 7591388

Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-oxo-2-(propylazaniumyl)butanoate?
The IUPAC name of 4-anilino-4-oxo-2-(propylazaniumyl)butanoate (CID 6914815) is 4-anilino-4-oxo-2-(propylazaniumyl)butanoate.
What is the SMILES notation for 4-anilino-4-oxo-2-(propylazaniumyl)butanoate?
The canonical SMILES for 4-anilino-4-oxo-2-(propylazaniumyl)butanoate is CCC[NH2+]C(CC(=O)Nc1ccccc1)C(=O)[O-].
What is the InChIKey of 4-anilino-4-oxo-2-(propylazaniumyl)butanoate?
The InChIKey is LSMAZRAFLNXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-8-14-11(13(17)18)9-12(16)15-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-anilino-4-oxo-2-(propylazaniumyl)butanoate?
4-anilino-4-oxo-2-(propylazaniumyl)butanoate has a molecular weight of 250.30 g/mol, XLogP of -0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-oxo-2-(propylazaniumyl)butanoate is sourced from PubChem (CID 6914815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).