[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

C20H24N2O5S — CID 8849293

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)c(C)n1C
InChIInChI=1S/C20H24N2O5S/c1-14-12-18(16(3)22(14)4)19(23)13-27-20(24)15(2)21-28(25,26)11-10-17-8-6-5-7-9-17/h5-12,15,21H,13H2,1-4H3/b11-10+/t15-/m0/s1
InChIKeyXQKLSLBCJDFTMB-NKSUMMKUSA-N
MW404.49 g/mol
LogP2.35
Rot. Bonds8

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (PubChem CID 8849293) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
PubChem CID8849293
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)c(C)n1C
InChIInChI=1S/C20H24N2O5S/c1-14-12-18(16(3)22(14)4)19(23)13-27-20(24)15(2)21-28(25,26)11-10-17-8-6-5-7-9-17/h5-12,15,21H,13H2,1-4H3/b11-10+/t15-/m0/s1
InChIKeyXQKLSLBCJDFTMB-NKSUMMKUSA-N
XLogP2.35
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397894
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3292056
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849192
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826803
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849225
[2-(1H-indol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 2570389
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4311119
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4242907
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748031
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132631
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (CID 8849293) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is Cc1cc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The InChIKey is XQKLSLBCJDFTMB-NKSUMMKUSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-12-18(16(3)22(14)4)19(23)13-27-20(24)15(2)21-28(25,26)11-10-17-8-6-5-7-9-17/h5-12,15,21H,13H2,1-4H3/b11-10+/t15-/m0/s1.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate has a molecular weight of 404.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 8849293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).