[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate

C27H27NO4 — CID 41039140

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H27NO4/c1-18-9-12-22(13-10-18)26(30)17-32-27(31)24(16-25(29)21-7-5-4-6-8-21)28-23-14-11-19(2)20(3)15-23/h4-15,24,28H,16-17H2,1-3H3/t24-/m0/s1
InChIKeyNUPJWEZNROVKQJ-DEOSSOPVSA-N
MW429.52 g/mol
LogP5.09
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate

[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate (PubChem CID 41039140) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
PubChem CID41039140
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H27NO4/c1-18-9-12-22(13-10-18)26(30)17-32-27(31)24(16-25(29)21-7-5-4-6-8-21)28-23-14-11-19(2)20(3)15-23/h4-15,24,28H,16-17H2,1-3H3/t24-/m0/s1
InChIKeyNUPJWEZNROVKQJ-DEOSSOPVSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 41039141
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoate
CID 41039159
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904837
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039155
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 3513552
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178786
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178787
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate (CID 41039140) is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate is Cc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is NUPJWEZNROVKQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-9-12-22(13-10-18)26(30)17-32-27(31)24(16-25(29)21-7-5-4-6-8-21)28-23-14-11-19(2)20(3)15-23/h4-15,24,28H,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate?
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 429.52 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 41039140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).