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

C25H20N2O5 — CID 2204372

IUPAC3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O
InChIInChI=1S/C25H20N2O5/c28-21(29)13-14-27-24(31)19-12-11-18(15-20(19)25(27)32)26-23(30)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,22H,13-14H2,(H,26,30)(H,28,29)
InChIKeySLDQPXNWACFAGQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.53
Rot. Bonds7

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

3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 2204372) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID2204372
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O
InChIInChI=1S/C25H20N2O5/c28-21(29)13-14-27-24(31)19-12-11-18(15-20(19)25(27)32)26-23(30)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,22H,13-14H2,(H,26,30)(H,28,29)
InChIKeySLDQPXNWACFAGQ-UHFFFAOYSA-N
XLogP3.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.53
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-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 2204372) is 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O.
What is the InChIKey of 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is SLDQPXNWACFAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-21(29)13-14-27-24(31)19-12-11-18(15-20(19)25(27)32)26-23(30)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,22H,13-14H2,(H,26,30)(H,28,29).
What are the key properties of 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,2-diphenylacetyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 2204372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).