ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

C19H21NO5S — CID 11143284

IUPACethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-19(22)17(13-18(21)15-7-5-4-6-8-15)20-26(23,24)16-11-9-14(2)10-12-16/h4-12,17,20H,3,13H2,1-2H3/t17-/m0/s1
InChIKeyJUUHUUNJVYFTCS-KRWDZBQOSA-N
MW375.45 g/mol
LogP2.48
Rot. Bonds8

About ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 11143284) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
PubChem CID11143284
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-19(22)17(13-18(21)15-7-5-4-6-8-15)20-26(23,24)16-11-9-14(2)10-12-16/h4-12,17,20H,3,13H2,1-2H3/t17-/m0/s1
InChIKeyJUUHUUNJVYFTCS-KRWDZBQOSA-N
XLogP2.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 16273339
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (CID 11143284) is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is CCOC(=O)[C@H](CC(=O)c1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is JUUHUUNJVYFTCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-25-19(22)17(13-18(21)15-7-5-4-6-8-15)20-26(23,24)16-11-9-14(2)10-12-16/h4-12,17,20H,3,13H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 375.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 11143284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).