(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C21H19NO7S — CID 6593050

IUPAC(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCC(=O)c1ccc(OC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO7S/c1-13(23)14-7-9-15(10-8-14)29-21(26)18(11-12-30(2,27)28)22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyARPSZEXXEGETMP-GOSISDBHSA-N
MW429.45 g/mol
LogP1.89
Rot. Bonds7

About (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 6593050) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID6593050
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC Name(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCC(=O)c1ccc(OC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO7S/c1-13(23)14-7-9-15(10-8-14)29-21(26)18(11-12-30(2,27)28)22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyARPSZEXXEGETMP-GOSISDBHSA-N
XLogP1.89
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 8625655
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126183443

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 6593050) is (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CC(=O)c1ccc(OC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is ARPSZEXXEGETMP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19NO7S/c1-13(23)14-7-9-15(10-8-14)29-21(26)18(11-12-30(2,27)28)22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 429.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 6593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).