3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid

C12H10N2O5 — CID 62230900

IUPAC3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
SMILESCN1C(=O)c2ccc(NC(=O)CC(=O)O)cc2C1=O
InChIInChI=1S/C12H10N2O5/c1-14-11(18)7-3-2-6(4-8(7)12(14)19)13-9(15)5-10(16)17/h2-4H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeySMIMPPHOCDKQMD-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.33
Rot. Bonds3

About 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid

3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 62230900) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
PubChem CID62230900
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
SMILESCN1C(=O)c2ccc(NC(=O)CC(=O)O)cc2C1=O
InChIInChI=1S/C12H10N2O5/c1-14-11(18)7-3-2-6(4-8(7)12(14)19)13-9(15)5-10(16)17/h2-4H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeySMIMPPHOCDKQMD-UHFFFAOYSA-N
XLogP0.33
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
CID 18070369
2-(4-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 7597200
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]acetic acid
CID 28897269
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
2-(cyclopropylamino)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 60661183
1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
CID 24664343
2-(2-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 26906999
2-(1-aminocyclobutyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 79842925
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 171706171
2-ethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)butanamide
CID 110732693
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139582
2-(4-aminopiperidin-1-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 119908193

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid (CID 62230900) is 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid is CN1C(=O)c2ccc(NC(=O)CC(=O)O)cc2C1=O.
What is the InChIKey of 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is SMIMPPHOCDKQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-14-11(18)7-3-2-6(4-8(7)12(14)19)13-9(15)5-10(16)17/h2-4H,5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid?
3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 262.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).