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

C11H17NO5S — CID 2026175

IUPAC(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid
SMILESCCCN(C(=O)/C=C/C(=O)O)[C@@H]1CCS(=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)/b4-3+/t9-/m1/s1
InChIKeyJKZIAMCRQWUBAD-CDAZIORVSA-N
MW275.33 g/mol
LogP0.05
Rot. Bonds5

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

(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid (PubChem CID 2026175) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid
PubChem CID2026175
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid
SMILESCCCN(C(=O)/C=C/C(=O)O)[C@@H]1CCS(=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)/b4-3+/t9-/m1/s1
InChIKeyJKZIAMCRQWUBAD-CDAZIORVSA-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'}

Analyze (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid (CID 2026175) is (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid is CCCN(C(=O)/C=C/C(=O)O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid?
The InChIKey is JKZIAMCRQWUBAD-CDAZIORVSA-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)/b4-3+/t9-/m1/s1.
What are the key properties of (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid?
(E)-4-[[(3R)-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 (E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2026175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).