[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate

C21H22ClNO4S — CID 42982229

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCSc1ccccc1Cl
InChIInChI=1S/C21H22ClNO4S/c1-15(24)18(13-16-7-3-2-4-8-16)23-20(25)14-27-21(26)11-12-28-19-10-6-5-9-17(19)22/h2-10,18H,11-14H2,1H3,(H,23,25)
InChIKeyWRWMRBGPCROTPK-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.68
Rot. Bonds10

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 42982229) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID42982229
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCSc1ccccc1Cl
InChIInChI=1S/C21H22ClNO4S/c1-15(24)18(13-16-7-3-2-4-8-16)23-20(25)14-27-21(26)11-12-28-19-10-6-5-9-17(19)22/h2-10,18H,11-14H2,1H3,(H,23,25)
InChIKeyWRWMRBGPCROTPK-UHFFFAOYSA-N
XLogP3.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570561
[2-(3-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 18293226
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676096
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213084
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2381288
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 35575333
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550220
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867980
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42980926
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 40966943

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 42982229) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCSc1ccccc1Cl.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is WRWMRBGPCROTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-15(24)18(13-16-7-3-2-4-8-16)23-20(25)14-27-21(26)11-12-28-19-10-6-5-9-17(19)22/h2-10,18H,11-14H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 419.93 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 42982229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).