[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate

C20H22N2O6S — CID 7909270

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-14(23)16-8-10-17(11-9-16)22-20(25)15(2)28-19(24)12-13-21-29(26,27)18-6-4-3-5-7-18/h3-11,15,21H,12-13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyGRVJYTSYXXIXFG-HNNXBMFYSA-N
MW418.47 g/mol
LogP2.13
Rot. Bonds9

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate (PubChem CID 7909270) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
PubChem CID7909270
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-14(23)16-8-10-17(11-9-16)22-20(25)15(2)28-19(24)12-13-21-29(26,27)18-6-4-3-5-7-18/h3-11,15,21H,12-13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyGRVJYTSYXXIXFG-HNNXBMFYSA-N
XLogP2.13
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate with MolForge

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805323
(1-anilino-1-oxopropan-2-yl) 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42969305
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880051
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320597
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880063

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate (CID 7909270) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
The InChIKey is GRVJYTSYXXIXFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14(23)16-8-10-17(11-9-16)22-20(25)15(2)28-19(24)12-13-21-29(26,27)18-6-4-3-5-7-18/h3-11,15,21H,12-13H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate has a molecular weight of 418.47 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7909270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).