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

C10H14N2O6S — CID 43648963

IUPAC(E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N2O6S/c1-12(7-4-5-19(17,18)6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+
InChIKeyKHECNUYZOMIJEQ-NSCUHMNNSA-N
MW290.30 g/mol
LogP-1.02
Rot. Bonds3

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

(E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43648963) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID43648963
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC Name(E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N2O6S/c1-12(7-4-5-19(17,18)6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+
InChIKeyKHECNUYZOMIJEQ-NSCUHMNNSA-N
XLogP-1.02
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
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)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid (CID 43648963) is (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid is CN(C(=O)NC(=O)/C=C/C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is KHECNUYZOMIJEQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14N2O6S/c1-12(7-4-5-19(17,18)6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+.
What are the key properties of (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 290.30 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43648963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).