4-(propanoylamino)butanoic acid;pyrrole-2,5-dione

C11H16N2O5 — CID 175232916

IUPAC4-(propanoylamino)butanoic acid;pyrrole-2,5-dione
SMILESCCC(=O)NCCCC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C7H13NO3.C4H3NO2/c1-2-6(9)8-5-3-4-7(10)11;6-3-1-2-4(7)5-3/h2-5H2,1H3,(H,8,9)(H,10,11);1-2H,(H,5,6,7)
InChIKeyRUEVXFFBXHYNEX-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.42
Rot. Bonds5

About 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione

4-(propanoylamino)butanoic acid;pyrrole-2,5-dione (PubChem CID 175232916) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name4-(propanoylamino)butanoic acid;pyrrole-2,5-dione
PubChem CID175232916
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-(propanoylamino)butanoic acid;pyrrole-2,5-dione
SMILESCCC(=O)NCCCC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C7H13NO3.C4H3NO2/c1-2-6(9)8-5-3-4-7(10)11;6-3-1-2-4(7)5-3/h2-5H2,1H3,(H,8,9)(H,10,11);1-2H,(H,5,6,7)
InChIKeyRUEVXFFBXHYNEX-UHFFFAOYSA-N
XLogP-0.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Prop-2-enamido)butanoic acid
CID 324232
4-Maleimidobutyric Acid
CID 3404904
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-[2-(methylamino) ethyl]butanamide trifluoroacetate
CID 70980839
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide trifluoroacetate
CID 70981143
(2Z)-4-[(3-Carboxypropyl)amino]-4-oxo-2-butenoic acid
CID 11008966
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
4-(3-Carboxyprop-2-enoylamino)-2-methylbutanoic acid
CID 53919322
4-(3-Carboxypropylamino)-4-oxobut-2-enoic acid
CID 54517975
4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 57895402
2-Amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 57903885
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione
CID 66628189
4-(But-2-enoylamino)butanoic acid
CID 74313417

Frequently Asked Questions

What is the IUPAC name of 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione?
The IUPAC name of 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione (CID 175232916) is 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione?
The canonical SMILES for 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione is CCC(=O)NCCCC(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione?
The InChIKey is RUEVXFFBXHYNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C4H3NO2/c1-2-6(9)8-5-3-4-7(10)11;6-3-1-2-4(7)5-3/h2-5H2,1H3,(H,8,9)(H,10,11);1-2H,(H,5,6,7).
What are the key properties of 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione?
4-(propanoylamino)butanoic acid;pyrrole-2,5-dione has a molecular weight of 256.26 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propanoylamino)butanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 175232916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).