[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate

C20H22N2O6S — CID 8939352

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
SMILESCC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-13(22-29(26,27)18-11-9-16(10-12-18)14(2)23)20(25)28-15(3)19(24)21-17-7-5-4-6-8-17/h4-13,15,22H,1-3H3,(H,21,24)/t13-,15+/m0/s1
InChIKeyOGHMWUZIBVTKOI-DZGCQCFKSA-N
MW418.47 g/mol
LogP2.13
Rot. Bonds8

About [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate

[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate (PubChem CID 8939352) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
PubChem CID8939352
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
SMILESCC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-13(22-29(26,27)18-11-9-16(10-12-18)14(2)23)20(25)28-15(3)19(24)21-17-7-5-4-6-8-17/h4-13,15,22H,1-3H3,(H,21,24)/t13-,15+/m0/s1
InChIKeyOGHMWUZIBVTKOI-DZGCQCFKSA-N
XLogP2.13
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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 [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941904
2-(4-acetylphenoxy)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 24638155
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 26007765
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939367
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821160
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326441
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842308
(2S)-2-(benzenesulfonamido)-N-phenylpropanamide
CID 41330853
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate (CID 8939352) is [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate is CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
The InChIKey is OGHMWUZIBVTKOI-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13(22-29(26,27)18-11-9-16(10-12-18)14(2)23)20(25)28-15(3)19(24)21-17-7-5-4-6-8-17/h4-13,15,22H,1-3H3,(H,21,24)/t13-,15+/m0/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate?
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate has a molecular weight of 418.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8939352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).