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

C9H12N2O6S — CID 43209423

IUPAC(E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H12N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h1-2,6H,3-5H2,(H,13,14)(H2,10,11,12,15)/b2-1+
InChIKeyGAKPHADHBXXQIL-OWOJBTEDSA-N
MW276.27 g/mol
LogP-1.36
Rot. Bonds3

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

(E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 43209423) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID43209423
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name(E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H12N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h1-2,6H,3-5H2,(H,13,14)(H2,10,11,12,15)/b2-1+
InChIKeyGAKPHADHBXXQIL-OWOJBTEDSA-N
XLogP-1.36
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 43209423) is (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is GAKPHADHBXXQIL-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h1-2,6H,3-5H2,(H,13,14)(H2,10,11,12,15)/b2-1+.
What are the key properties of (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 276.27 g/mol, XLogP of -1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43209423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).