4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid

C11H14N2O5 — CID 146519750

IUPAC4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H14N2O5/c14-8(12-6-1-2-11(17)18)5-7-13-9(15)3-4-10(13)16/h3-4H,1-2,5-7H2,(H,12,14)(H,17,18)
InChIKeySUIQBAUIZALWNN-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.72
Rot. Bonds7

About 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid

4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid (PubChem CID 146519750) 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)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
PubChem CID146519750
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H14N2O5/c14-8(12-6-1-2-11(17)18)5-7-13-9(15)3-4-10(13)16/h3-4H,1-2,5-7H2,(H,12,14)(H,17,18)
InChIKeySUIQBAUIZALWNN-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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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 177003187
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
CID 43352928
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid (CID 146519750) is 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid?
The InChIKey is SUIQBAUIZALWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c14-8(12-6-1-2-11(17)18)5-7-13-9(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)propanoylamino]butanoic acid?
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic 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)propanoylamino]butanoic acid is sourced from PubChem (CID 146519750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).