[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate

C18H18N2O7S — CID 8984527

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESC[C@H](C(=O)O[C@H](C)C(=O)Nc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7S/c1-12(17(21)19-14-6-4-3-5-7-14)27-18(22)13(2)28(25,26)16-10-8-15(9-11-16)20(23)24/h3-13H,1-2H3,(H,19,21)/t12-,13-/m1/s1
InChIKeyZUWYOVHELUHSKU-CHWSQXEVSA-N
MW406.42 g/mol
LogP2.33
Rot. Bonds7

About [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate

[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 8984527) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID8984527
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESC[C@H](C(=O)O[C@H](C)C(=O)Nc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7S/c1-12(17(21)19-14-6-4-3-5-7-14)27-18(22)13(2)28(25,26)16-10-8-15(9-11-16)20(23)24/h3-13H,1-2H3,(H,19,21)/t12-,13-/m1/s1
InChIKeyZUWYOVHELUHSKU-CHWSQXEVSA-N
XLogP2.33
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
(2R)-N-(4-tert-butylphenyl)-2-(4-nitrophenyl)sulfonylpropanamide
CID 8569521
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30016751
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 40833990
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55944419
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987268

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate (CID 8984527) is [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate is C[C@H](C(=O)O[C@H](C)C(=O)Nc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is ZUWYOVHELUHSKU-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-12(17(21)19-14-6-4-3-5-7-14)27-18(22)13(2)28(25,26)16-10-8-15(9-11-16)20(23)24/h3-13H,1-2H3,(H,19,21)/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 406.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 8984527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).