(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid

C20H20N2O8S2 — CID 67213523

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCC(CNS(=O)(=O)c1ccccc1S(C)(=O)=O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O8S2/c1-12(11-21-32(29,30)16-10-6-5-9-15(16)31(2,27)28)17(20(25)26)22-18(23)13-7-3-4-8-14(13)19(22)24/h3-10,12,17,21H,11H2,1-2H3,(H,25,26)/t12?,17-/m0/s1
InChIKeyBJDKPAJGYKFYEH-TYJDENFWSA-N
MW480.52 g/mol
LogP0.75
Rot. Bonds8

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid (PubChem CID 67213523) has the molecular formula C20H20N2O8S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid
PubChem CID67213523
Molecular FormulaC20H20N2O8S2
Molecular Weight480.52 g/mol
Exact Mass480.07
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCC(CNS(=O)(=O)c1ccccc1S(C)(=O)=O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O8S2/c1-12(11-21-32(29,30)16-10-6-5-9-15(16)31(2,27)28)17(20(25)26)22-18(23)13-7-3-4-8-14(13)19(22)24/h3-10,12,17,21H,11H2,1-2H3,(H,25,26)/t12?,17-/m0/s1
InChIKeyBJDKPAJGYKFYEH-TYJDENFWSA-N
XLogP0.75
TPSA154.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
CID 140522504
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
2-N-(2,3-dimethylbutyl)benzene-1,2-disulfonamide
CID 64596836
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid
CID 15817127
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55936614
3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 43345958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid (CID 67213523) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid is CC(CNS(=O)(=O)c1ccccc1S(C)(=O)=O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The InChIKey is BJDKPAJGYKFYEH-TYJDENFWSA-N. The full InChI is InChI=1S/C20H20N2O8S2/c1-12(11-21-32(29,30)16-10-6-5-9-15(16)31(2,27)28)17(20(25)26)22-18(23)13-7-3-4-8-14(13)19(22)24/h3-10,12,17,21H,11H2,1-2H3,(H,25,26)/t12?,17-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid has a molecular weight of 480.52 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-[(2-methylsulfonylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 67213523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).