(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C21H20N2O7S — CID 1288394

IUPAC(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O7S/c1-13(24)22-14-7-9-15(10-8-14)30-21(27)18(11-12-31(2,28)29)23-19(25)16-5-3-4-6-17(16)20(23)26/h3-10,18H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyRRGWYJLNLPOGGR-SFHVURJKSA-N
MW444.47 g/mol
LogP1.65
Rot. Bonds7

About (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 1288394) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID1288394
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O7S/c1-13(24)22-14-7-9-15(10-8-14)30-21(27)18(11-12-31(2,28)29)23-19(25)16-5-3-4-6-17(16)20(23)26/h3-10,18H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyRRGWYJLNLPOGGR-SFHVURJKSA-N
XLogP1.65
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
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-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 6593050
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 8625655
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2374431
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 1288394) is (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CC(=O)Nc1ccc(OC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is RRGWYJLNLPOGGR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-13(24)22-14-7-9-15(10-8-14)30-21(27)18(11-12-31(2,28)29)23-19(25)16-5-3-4-6-17(16)20(23)26/h3-10,18H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 444.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 1288394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).