3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid

C19H16N2O6 — CID 2233278

IUPAC3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIInChI=1S/C19H16N2O6/c1-27-13-4-2-3-11(9-13)17(24)20-12-5-6-14-15(10-12)19(26)21(18(14)25)8-7-16(22)23/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyWDCSJMWXTKAPPE-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.02
Rot. Bonds6

About 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 2233278) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID2233278
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIInChI=1S/C19H16N2O6/c1-27-13-4-2-3-11(9-13)17(24)20-12-5-6-14-15(10-12)19(26)21(18(14)25)8-7-16(22)23/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyWDCSJMWXTKAPPE-UHFFFAOYSA-N
XLogP2.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 2233278) is 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1.
What is the InChIKey of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is WDCSJMWXTKAPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-27-13-4-2-3-11(9-13)17(24)20-12-5-6-14-15(10-12)19(26)21(18(14)25)8-7-16(22)23/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 2233278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).