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

C20H24N2O5 — CID 1026394

IUPAC3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)CCC3CCCCC3)cc2C1=O
InChIInChI=1S/C20H24N2O5/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/h7-8,12-13H,1-6,9-11H2,(H,21,23)(H,24,25)
InChIKeyLLMHYLXORGNOEE-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.06
Rot. Bonds7

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

3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 1026394) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID1026394
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)CCC3CCCCC3)cc2C1=O
InChIInChI=1S/C20H24N2O5/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/h7-8,12-13H,1-6,9-11H2,(H,21,23)(H,24,25)
InChIKeyLLMHYLXORGNOEE-UHFFFAOYSA-N
XLogP3.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.06
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

5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 726931
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
5-(Dimethylamino)-2-[4-(dimethylamino)phenyl]isoindole-1,3-dione
CID 25270867
1H-Isoindole-1,3(2H)-dione, 5-(dimethylamino)-2-methyl-
CID 657642
1,3-Dihydro-alpha-(3-((4-methylphenyl)amino)-3-oxopropyl)-1,3-dioxo-2H-isoindole-2-acetic acid
CID 653406
4-(1,3-dioxoisoindol-2-yl)-N-phenylbutanamide
CID 744549
2-(2,6-diisopropylphenyl)-5-amino-1H-isoindole-1,3-dione
CID 1235479
5-Amino-2-cyclohexylisoindole-1,3-dione
CID 804459
5-(4-Iodoanilino)-2-methylisoindole-1,3-dione
CID 46231002
5-(4-(125I)iodoanilino)-2-methylisoindole-1,3-dione
CID 46231057

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid (CID 1026394) is 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(NC(=O)CCC3CCCCC3)cc2C1=O.
What is the InChIKey of 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is LLMHYLXORGNOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/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/h7-8,12-13H,1-6,9-11H2,(H,21,23)(H,24,25).
What are the key properties of 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 372.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 1026394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).