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

C10H15NO5S — CID 4526722

IUPAC4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid
SMILESCCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO5S/c1-2-11(9(12)3-4-10(13)14)8-5-6-17(15,16)7-8/h3-4,8H,2,5-7H2,1H3,(H,13,14)
InChIKeyWJFBRSDTPMENQL-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.34
Rot. Bonds4

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

4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid (PubChem CID 4526722) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid
PubChem CID4526722
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid
SMILESCCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO5S/c1-2-11(9(12)3-4-10(13)14)8-5-6-17(15,16)7-8/h3-4,8H,2,5-7H2,1H3,(H,13,14)
InChIKeyWJFBRSDTPMENQL-UHFFFAOYSA-N
XLogP-0.34
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.34
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)-ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid (CID 4526722) is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid is CCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is WJFBRSDTPMENQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-2-11(9(12)3-4-10(13)14)8-5-6-17(15,16)7-8/h3-4,8H,2,5-7H2,1H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of -0.34, 4 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)-ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 4526722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).