[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C20H22N2O7S — CID 55928378

IUPAC[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C20H22N2O7S/c1-13(22-30(26,27)18-9-7-17(28-3)8-10-18)20(25)29-12-19(24)21-16-6-4-5-15(11-16)14(2)23/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyPDWUUZAWMNROIJ-ZDUSSCGKSA-N
MW434.47 g/mol
LogP1.75
Rot. Bonds9

About [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55928378) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55928378
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C20H22N2O7S/c1-13(22-30(26,27)18-9-7-17(28-3)8-10-18)20(25)29-12-19(24)21-16-6-4-5-15(11-16)14(2)23/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyPDWUUZAWMNROIJ-ZDUSSCGKSA-N
XLogP1.75
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
[2-(3-acetylanilino)-2-oxoethyl] 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4847643
(2S)-N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
CID 8572325
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927313
butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
CID 55936776
N-(3-acetylphenyl)-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1314176

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55928378) is [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is PDWUUZAWMNROIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-13(22-30(26,27)18-9-7-17(28-3)8-10-18)20(25)29-12-19(24)21-16-6-4-5-15(11-16)14(2)23/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 434.47 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55928378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).