3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid

C20H18N2O5 — CID 1307951

IUPAC3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)CCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H18N2O5/c23-17(9-6-13-4-2-1-3-5-13)21-14-7-8-15-16(12-14)20(27)22(19(15)26)11-10-18(24)25/h1-5,7-8,12H,6,9-11H2,(H,21,23)(H,24,25)
InChIKeyIUUMKIPYZRORER-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.33
Rot. Bonds7

About 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid

3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid (PubChem CID 1307951) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid
PubChem CID1307951
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)CCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H18N2O5/c23-17(9-6-13-4-2-1-3-5-13)21-14-7-8-15-16(12-14)20(27)22(19(15)26)11-10-18(24)25/h1-5,7-8,12H,6,9-11H2,(H,21,23)(H,24,25)
InChIKeyIUUMKIPYZRORER-UHFFFAOYSA-N
XLogP2.33
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid (CID 1307951) is 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(NC(=O)CCc3ccccc3)cc2C1=O.
What is the InChIKey of 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid?
The InChIKey is IUUMKIPYZRORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-17(9-6-13-4-2-1-3-5-13)21-14-7-8-15-16(12-14)20(27)22(19(15)26)11-10-18(24)25/h1-5,7-8,12H,6,9-11H2,(H,21,23)(H,24,25).
What are the key properties of 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid?
3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-5-(3-phenylpropanoylamino)isoindol-2-yl]propanoic acid is sourced from PubChem (CID 1307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).