(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate

C20H24N2O3 — CID 7166281

IUPAC(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
SMILESCc1ccc(NC(=O)C[C@H]([NH2+]CCc2ccccc2)C(=O)[O-])cc1C
InChIInChI=1S/C20H24N2O3/c1-14-8-9-17(12-15(14)2)22-19(23)13-18(20(24)25)21-11-10-16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyCLAIXOTVTWDIMV-SFHVURJKSA-N
MW340.42 g/mol
LogP0.56
Rot. Bonds8

About (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate

(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate (PubChem CID 7166281) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
PubChem CID7166281
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
SMILESCc1ccc(NC(=O)C[C@H]([NH2+]CCc2ccccc2)C(=O)[O-])cc1C
InChIInChI=1S/C20H24N2O3/c1-14-8-9-17(12-15(14)2)22-19(23)13-18(20(24)25)21-11-10-16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyCLAIXOTVTWDIMV-SFHVURJKSA-N
XLogP0.56
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7592812
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 7592456
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
The IUPAC name of (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate (CID 7166281) is (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate is Cc1ccc(NC(=O)C[C@H]([NH2+]CCc2ccccc2)C(=O)[O-])cc1C.
What is the InChIKey of (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
The InChIKey is CLAIXOTVTWDIMV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-8-9-17(12-15(14)2)22-19(23)13-18(20(24)25)21-11-10-16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate has a molecular weight of 340.42 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate is sourced from PubChem (CID 7166281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).