(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid

C8H13N3O6S — CID 43546284

IUPAC(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)NCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13N3O6S/c1-18(16,17)10-5-4-9-8(15)11-6(12)2-3-7(13)14/h2-3,10H,4-5H2,1H3,(H,13,14)(H2,9,11,12,15)/b3-2+
InChIKeyAUXOUKCFFGGKGQ-NSCUHMNNSA-N
MW279.27 g/mol
LogP-2.00
Rot. Bonds6

About (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 43546284) has the molecular formula C8H13N3O6S and a molecular weight of 279.27 g/mol. Its IUPAC name is (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID43546284
Molecular FormulaC8H13N3O6S
Molecular Weight279.27 g/mol
Exact Mass279.05
IUPAC Name(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)NCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13N3O6S/c1-18(16,17)10-5-4-9-8(15)11-6(12)2-3-7(13)14/h2-3,10H,4-5H2,1H3,(H,13,14)(H2,9,11,12,15)/b3-2+
InChIKeyAUXOUKCFFGGKGQ-NSCUHMNNSA-N
XLogP-2.00
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 43546284) is (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid is CS(=O)(=O)NCCNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is AUXOUKCFFGGKGQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13N3O6S/c1-18(16,17)10-5-4-9-8(15)11-6(12)2-3-7(13)14/h2-3,10H,4-5H2,1H3,(H,13,14)(H2,9,11,12,15)/b3-2+.
What are the key properties of (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 279.27 g/mol, XLogP of -2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).