2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid

C10H13F3N2O4S — CID 106429714

IUPAC2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-5(6(2)8(17)18)7(16)15-9(19)14-3-4-20-10(11,12)13/h3-4H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyHGGVFWMFTPAUFO-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.49
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid (PubChem CID 106429714) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
PubChem CID106429714
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-5(6(2)8(17)18)7(16)15-9(19)14-3-4-20-10(11,12)13/h3-4H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyHGGVFWMFTPAUFO-UHFFFAOYSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid (CID 106429714) is 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCCSC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
The InChIKey is HGGVFWMFTPAUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-5(6(2)8(17)18)7(16)15-9(19)14-3-4-20-10(11,12)13/h3-4H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid is sourced from PubChem (CID 106429714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).