4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid

C11H14N2O5 — CID 157105324

IUPAC4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H14N2O5/c14-8(2-5-11(17)18)12-6-1-7-13-9(15)3-4-10(13)16/h3-4H,1-2,5-7H2,(H,12,14)(H,17,18)
InChIKeyAORJZIUBPGMJKE-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.72
Rot. Bonds7

About 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid

4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid (PubChem CID 157105324) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
PubChem CID157105324
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H14N2O5/c14-8(2-5-11(17)18)12-6-1-7-13-9(15)3-4-10(13)16/h3-4H,1-2,5-7H2,(H,12,14)(H,17,18)
InChIKeyAORJZIUBPGMJKE-UHFFFAOYSA-N
XLogP-0.72
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid (CID 157105324) is 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
The InChIKey is AORJZIUBPGMJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c14-8(2-5-11(17)18)12-6-1-7-13-9(15)3-4-10(13)16/h3-4H,1-2,5-7H2,(H,12,14)(H,17,18).
What are the key properties of 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid has a molecular weight of 254.24 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 157105324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).