4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid

C12H16N2O4 — CID 158077530

IUPAC4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
SMILESC=C1C=CC(=O)N1CCCNC(=O)CCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-9-3-5-11(16)14(9)8-2-7-13-10(15)4-6-12(17)18/h3,5H,1-2,4,6-8H2,(H,13,15)(H,17,18)
InChIKeyBPROULMFKULRFS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.27
Rot. Bonds7

About 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid

4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid (PubChem CID 158077530) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
PubChem CID158077530
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
SMILESC=C1C=CC(=O)N1CCCNC(=O)CCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-9-3-5-11(16)14(9)8-2-7-13-10(15)4-6-12(17)18/h3,5H,1-2,4,6-8H2,(H,13,15)(H,17,18)
InChIKeyBPROULMFKULRFS-UHFFFAOYSA-N
XLogP0.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid (CID 158077530) is 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid is C=C1C=CC(=O)N1CCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
The InChIKey is BPROULMFKULRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9-3-5-11(16)14(9)8-2-7-13-10(15)4-6-12(17)18/h3,5H,1-2,4,6-8H2,(H,13,15)(H,17,18).
What are the key properties of 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid?
4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 158077530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).