[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C21H23NO4S — CID 7829287

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4S/c1-15(16-6-4-3-5-7-16)22-20(24)14-26-21(25)13-12-19(23)17-8-10-18(27-2)11-9-17/h3-11,15H,12-14H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeyNHYUCBKZSOYQTP-OAHLLOKOSA-N
MW385.49 g/mol
LogP3.79
Rot. Bonds9

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829287) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829287
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4S/c1-15(16-6-4-3-5-7-16)22-20(24)14-26-21(25)13-12-19(23)17-8-10-18(27-2)11-9-17/h3-11,15H,12-14H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeyNHYUCBKZSOYQTP-OAHLLOKOSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2386889
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227188
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8522192
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579596
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971558
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306100
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829270

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829287) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CSc1ccc(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is NHYUCBKZSOYQTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15(16-6-4-3-5-7-16)22-20(24)14-26-21(25)13-12-19(23)17-8-10-18(27-2)11-9-17/h3-11,15H,12-14H2,1-2H3,(H,22,24)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 385.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).