[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C22H25NO4 — CID 9128245

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1C
InChIInChI=1S/C22H25NO4/c1-15-9-10-19(13-16(15)2)20(24)11-12-22(26)27-14-21(25)23-17(3)18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyRCXMFISUWKPWCD-QGZVFWFLSA-N
MW367.45 g/mol
LogP3.69
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128245) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128245
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1C
InChIInChI=1S/C22H25NO4/c1-15-9-10-19(13-16(15)2)20(24)11-12-22(26)27-14-21(25)23-17(3)18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyRCXMFISUWKPWCD-QGZVFWFLSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2386889
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829287
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227188
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8522192
[2-(2-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611519
3,4-dimethyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 7534879
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306100
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128245) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is RCXMFISUWKPWCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-9-10-19(13-16(15)2)20(24)11-12-22(26)27-14-21(25)23-17(3)18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,23,25)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 367.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).