2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid

C11H10N2O6S — CID 61454907

IUPAC2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C11H10N2O6S/c1-5(11(16)17)20(18,19)13-9(14)6-3-2-4-7(12)8(6)10(13)15/h2-5H,12H2,1H3,(H,16,17)
InChIKeyMFIRWJKHSZSYNF-UHFFFAOYSA-N
MW298.28 g/mol
LogP-0.33
Rot. Bonds3

About 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid

2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid (PubChem CID 61454907) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid
PubChem CID61454907
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C11H10N2O6S/c1-5(11(16)17)20(18,19)13-9(14)6-3-2-4-7(12)8(6)10(13)15/h2-5H,12H2,1H3,(H,16,17)
InChIKeyMFIRWJKHSZSYNF-UHFFFAOYSA-N
XLogP-0.33
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3-dioxoisoindol-2-yl)propanamide
CID 43421958
4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione
CID 63665376
4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
CID 61178517
4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993073
2-propan-2-ylsulfonylisoindole-1,3-dione
CID 164625261
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
2-(4-amino-1,3-dioxoisoindol-2-yl)-N-cyclopropylpropanamide
CID 115569478
phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate
CID 60630262
4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
CID 97305211
2-[(2-aminophenyl)sulfamoyl]propanoic acid
CID 61457996
2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
CID 154123925
8-amino-9,10-dioxoanthracene-1-carboxylic acid
CID 10683232

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid (CID 61454907) is 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid?
The InChIKey is MFIRWJKHSZSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-5(11(16)17)20(18,19)13-9(14)6-3-2-4-7(12)8(6)10(13)15/h2-5H,12H2,1H3,(H,16,17).
What are the key properties of 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid?
2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid has a molecular weight of 298.28 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3-dioxoisoindol-2-yl)sulfonylpropanoic acid is sourced from PubChem (CID 61454907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).