5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid

C11H20N2O3 — CID 122612886

IUPAC5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid
SMILESCC(=CCC(=O)O)C(=O)NCCCN(C)C
InChIInChI=1S/C11H20N2O3/c1-9(5-6-10(14)15)11(16)12-7-4-8-13(2)3/h5H,4,6-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyPZUHOXYQWPIOPF-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.48
Rot. Bonds7

About 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid

5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid (PubChem CID 122612886) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid
PubChem CID122612886
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid
SMILESCC(=CCC(=O)O)C(=O)NCCCN(C)C
InChIInChI=1S/C11H20N2O3/c1-9(5-6-10(14)15)11(16)12-7-4-8-13(2)3/h5H,4,6-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyPZUHOXYQWPIOPF-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid?
The IUPAC name of 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid (CID 122612886) is 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid.
What is the SMILES notation for 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid?
The canonical SMILES for 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid is CC(=CCC(=O)O)C(=O)NCCCN(C)C.
What is the InChIKey of 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid?
The InChIKey is PZUHOXYQWPIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(5-6-10(14)15)11(16)12-7-4-8-13(2)3/h5H,4,6-8H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid?
5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 122612886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).