[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

C20H22N2O4S — CID 8658426

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-4-27-18-8-6-5-7-17(18)20(25)26-13(2)19(24)22-16-11-9-15(10-12-16)21-14(3)23/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)/t13-/m1/s1
InChIKeyZOWSPCBONLONKX-CYBMUJFWSA-N
MW386.47 g/mol
LogP3.94
Rot. Bonds7

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (PubChem CID 8658426) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
PubChem CID8658426
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-4-27-18-8-6-5-7-17(18)20(25)26-13(2)19(24)22-16-11-9-15(10-12-16)21-14(3)23/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)/t13-/m1/s1
InChIKeyZOWSPCBONLONKX-CYBMUJFWSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959454
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959482
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959481
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (CID 8658426) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The InChIKey is ZOWSPCBONLONKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-27-18-8-6-5-7-17(18)20(25)26-13(2)19(24)22-16-11-9-15(10-12-16)21-14(3)23/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate has a molecular weight of 386.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8658426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).