4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid

C11H17NO5S — CID 3775761

IUPAC4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid
SMILESCCCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO5S/c1-2-6-12(10(13)3-4-11(14)15)9-5-7-18(16,17)8-9/h3-4,9H,2,5-8H2,1H3,(H,14,15)
InChIKeyJKZIAMCRQWUBAD-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.05
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid

4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid (PubChem CID 3775761) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid
PubChem CID3775761
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid
SMILESCCCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO5S/c1-2-6-12(10(13)3-4-11(14)15)9-5-7-18(16,17)8-9/h3-4,9H,2,5-8H2,1H3,(H,14,15)
InChIKeyJKZIAMCRQWUBAD-UHFFFAOYSA-N
XLogP0.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid (CID 3775761) is 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid is CCCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid?
The InChIKey is JKZIAMCRQWUBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-2-6-12(10(13)3-4-11(14)15)9-5-7-18(16,17)8-9/h3-4,9H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid has a molecular weight of 275.33 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3775761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).