methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate

C10H19NO4S — CID 103240247

IUPACmethyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate
SMILESCCC(=CCNCCS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C10H19NO4S/c1-4-9(10(12)15-2)5-6-11-7-8-16(3,13)14/h5,11H,4,6-8H2,1-3H3
InChIKeyLYTGPQDPUBUQCL-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.13
Rot. Bonds7

About methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate

methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate (PubChem CID 103240247) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate
PubChem CID103240247
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate
SMILESCCC(=CCNCCS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C10H19NO4S/c1-4-9(10(12)15-2)5-6-11-7-8-16(3,13)14/h5,11H,4,6-8H2,1-3H3
InChIKeyLYTGPQDPUBUQCL-UHFFFAOYSA-N
XLogP0.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate (CID 103240247) is methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate is CCC(=CCNCCS(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate?
The InChIKey is LYTGPQDPUBUQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-9(10(12)15-2)5-6-11-7-8-16(3,13)14/h5,11H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate?
methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate has a molecular weight of 249.33 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate is sourced from PubChem (CID 103240247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).