[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium

C22H29N2O2+ — CID 8938499

IUPAC[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCc1ccc(C(=O)CCC(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1C
InChIInChI=1S/C22H28N2O2/c1-16-10-11-19(14-17(16)2)21(25)12-13-22(26)23-20(15-24(3)4)18-8-6-5-7-9-18/h5-11,14,20H,12-13,15H2,1-4H3,(H,23,26)/p+1/t20-/m1/s1
InChIKeyDYFMMURMXVAQBS-HXUWFJFHSA-O
MW353.49 g/mol
LogP2.27
Rot. Bonds8

About [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8938499) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8938499
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCc1ccc(C(=O)CCC(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1C
InChIInChI=1S/C22H28N2O2/c1-16-10-11-19(14-17(16)2)21(25)12-13-22(26)23-20(15-24(3)4)18-8-6-5-7-9-18/h5-11,14,20H,12-13,15H2,1-4H3,(H,23,26)/p+1/t20-/m1/s1
InChIKeyDYFMMURMXVAQBS-HXUWFJFHSA-O
XLogP2.27
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937046
4-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]-4-oxobutanamide
CID 55527015
[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937316
4-(3,4-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-4-oxobutanamide
CID 78856614
dimethyl-[(2R)-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]-2-phenylethyl]azanium
CID 8937080
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
4-(4-ethylphenyl)-N-(2-hydroxy-1-phenylethyl)-4-oxobutanamide
CID 110001369
[(2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937610
3-(3,4-dimethylphenyl)-N-(3-methyl-1-phenylbutyl)propanamide
CID 133187263

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8938499) is [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium is Cc1ccc(C(=O)CCC(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1C.
What is the InChIKey of [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is DYFMMURMXVAQBS-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-16-10-11-19(14-17(16)2)21(25)12-13-22(26)23-20(15-24(3)4)18-8-6-5-7-9-18/h5-11,14,20H,12-13,15H2,1-4H3,(H,23,26)/p+1/t20-/m1/s1.
What are the key properties of [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 353.49 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8938499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).