3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid

C19H16N2O5 — CID 108767672

IUPAC3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O5/c22-16(20-11-12-4-3-5-13(10-12)19(25)26)8-9-21-17(23)14-6-1-2-7-15(14)18(21)24/h1-7,10H,8-9,11H2,(H,20,22)(H,25,26)
InChIKeyLEKDFOIVLUEVEQ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.69
Rot. Bonds6

About 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid

3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid (PubChem CID 108767672) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
PubChem CID108767672
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O5/c22-16(20-11-12-4-3-5-13(10-12)19(25)26)8-9-21-17(23)14-6-1-2-7-15(14)18(21)24/h1-7,10H,8-9,11H2,(H,20,22)(H,25,26)
InChIKeyLEKDFOIVLUEVEQ-UHFFFAOYSA-N
XLogP1.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-N-methylbenzamide
CID 46593452
N-[[3-(difluoromethoxy)phenyl]methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 47087962
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
CID 108745385
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-(1,3-dioxoisoindol-2-yl)-N-[(3-pyridin-2-yloxyphenyl)methyl]propanamide
CID 90596248
N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46477960
N-[3-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926385
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid (CID 108767672) is 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid is O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid?
The InChIKey is LEKDFOIVLUEVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-16(20-11-12-4-3-5-13(10-12)19(25)26)8-9-21-17(23)14-6-1-2-7-15(14)18(21)24/h1-7,10H,8-9,11H2,(H,20,22)(H,25,26).
What are the key properties of 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid?
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 108767672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).