5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione

C23H32N2O6 — CID 156886615

IUPAC5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione
SMILESCC(=O)c1cccc(NCCCCC(=O)O)c1C(C)=O.CC(C)C1CCC(=O)NC1=O
InChIInChI=1S/C15H19NO4.C8H13NO2/c1-10(17)12-6-5-7-13(15(12)11(2)18)16-9-4-3-8-14(19)20;1-5(2)6-3-4-7(10)9-8(6)11/h5-7,16H,3-4,8-9H2,1-2H3,(H,19,20);5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyPOCOASSQBFRGLY-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.45
Rot. Bonds9

About 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione

5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione (PubChem CID 156886615) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione
PubChem CID156886615
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione
SMILESCC(=O)c1cccc(NCCCCC(=O)O)c1C(C)=O.CC(C)C1CCC(=O)NC1=O
InChIInChI=1S/C15H19NO4.C8H13NO2/c1-10(17)12-6-5-7-13(15(12)11(2)18)16-9-4-3-8-14(19)20;1-5(2)6-3-4-7(10)9-8(6)11/h5-7,16H,3-4,8-9H2,1-2H3,(H,19,20);5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyPOCOASSQBFRGLY-UHFFFAOYSA-N
XLogP3.45
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione?
The IUPAC name of 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione (CID 156886615) is 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione.
What is the SMILES notation for 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione?
The canonical SMILES for 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione is CC(=O)c1cccc(NCCCCC(=O)O)c1C(C)=O.CC(C)C1CCC(=O)NC1=O.
What is the InChIKey of 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione?
The InChIKey is POCOASSQBFRGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.C8H13NO2/c1-10(17)12-6-5-7-13(15(12)11(2)18)16-9-4-3-8-14(19)20;1-5(2)6-3-4-7(10)9-8(6)11/h5-7,16H,3-4,8-9H2,1-2H3,(H,19,20);5-6H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione?
5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione has a molecular weight of 432.52 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-diacetylanilino)pentanoic acid;3-propan-2-ylpiperidine-2,6-dione is sourced from PubChem (CID 156886615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).