3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid

C19H16N2O5 — CID 1250549

IUPAC3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O5/c1-11-6-7-12(19(25)26)10-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,25,26)
InChIKeyOEZWVOFDMIEXHV-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.32
Rot. Bonds5

About 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid

3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid (PubChem CID 1250549) 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]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid
PubChem CID1250549
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O5/c1-11-6-7-12(19(25)26)10-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,25,26)
InChIKeyOEZWVOFDMIEXHV-UHFFFAOYSA-N
XLogP2.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-2-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110604119
3-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-piperidin-1-ylphenyl)propanamide
CID 110362187
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
3-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26775491
3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide
CID 55786390
N-(4,5-dimethylthiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 110660112
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
N-(3-amino-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 28867506
3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid
CID 108801568
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid (CID 1250549) is 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid?
The InChIKey is OEZWVOFDMIEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-6-7-12(19(25)26)10-15(11)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,25,26).
What are the key properties of 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid?
3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.32, 5 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]-4-methylbenzoic acid is sourced from PubChem (CID 1250549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).