[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate

C22H27NO3 — CID 7847973

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCC(C)C)c2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-15(2)10-13-20(24)26-21(18-8-6-5-7-9-18)22(25)23-19-14-16(3)11-12-17(19)4/h5-9,11-12,14-15,21H,10,13H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyUZNNCLJDRQTKPQ-NRFANRHFSA-N
MW353.46 g/mol
LogP4.96
Rot. Bonds7

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate (PubChem CID 7847973) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
PubChem CID7847973
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCC(C)C)c2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-15(2)10-13-20(24)26-21(18-8-6-5-7-9-18)22(25)23-19-14-16(3)11-12-17(19)4/h5-9,11-12,14-15,21H,10,13H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyUZNNCLJDRQTKPQ-NRFANRHFSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 7841684
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701259
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734357
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2-methylphenoxy)acetate
CID 7767655
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 2390740
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7848093
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352131
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 46822336
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate (CID 7847973) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)CCC(C)C)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The InChIKey is UZNNCLJDRQTKPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)10-13-20(24)26-21(18-8-6-5-7-9-18)22(25)23-19-14-16(3)11-12-17(19)4/h5-9,11-12,14-15,21H,10,13H2,1-4H3,(H,23,25)/t21-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate has a molecular weight of 353.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate is sourced from PubChem (CID 7847973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).