ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate

C20H23NO5S2 — CID 134936455

IUPACethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NSS(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C20H23NO5S2/c1-4-26-20(23)17(13-18(22)16-11-6-5-7-12-16)21-27-28(24,25)19-14(2)9-8-10-15(19)3/h5-12,17,21H,4,13H2,1-3H3/t17-/m0/s1
InChIKeyZSXKLONGICIJNN-KRWDZBQOSA-N
MW421.54 g/mol
LogP3.43
Rot. Bonds9

About ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate

ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate (PubChem CID 134936455) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
PubChem CID134936455
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Nameethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NSS(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C20H23NO5S2/c1-4-26-20(23)17(13-18(22)16-11-6-5-7-12-16)21-27-28(24,25)19-14(2)9-8-10-15(19)3/h5-12,17,21H,4,13H2,1-3H3/t17-/m0/s1
InChIKeyZSXKLONGICIJNN-KRWDZBQOSA-N
XLogP3.43
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 102346902
Ethyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13826079
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
Ethyl 3-(6,7-dimethyl-5,8-dioxonaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115454
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
CID 122227983
ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
CID 134936456
ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate
CID 134953374
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061257
methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061567
ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062047
ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate
CID 138965425

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate (CID 134936455) is ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate is CCOC(=O)[C@H](CC(=O)c1ccccc1)NSS(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is ZSXKLONGICIJNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-4-26-20(23)17(13-18(22)16-11-6-5-7-12-16)21-27-28(24,25)19-14(2)9-8-10-15(19)3/h5-12,17,21H,4,13H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate?
ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 421.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 134936455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).