2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid

C10H19NO4S — CID 79850654

IUPAC2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
SMILESCCC(=CCN(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-9(10(12)13)5-6-11(2)7-8-16(3,14)15/h5H,4,6-8H2,1-3H3,(H,12,13)
InChIKeySFBQGSRIQDNQAP-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.38
Rot. Bonds7

About 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid

2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid (PubChem CID 79850654) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
PubChem CID79850654
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
SMILESCCC(=CCN(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-9(10(12)13)5-6-11(2)7-8-16(3,14)15/h5H,4,6-8H2,1-3H3,(H,12,13)
InChIKeySFBQGSRIQDNQAP-UHFFFAOYSA-N
XLogP0.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid (CID 79850654) is 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid is CCC(=CCN(C)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The InChIKey is SFBQGSRIQDNQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-9(10(12)13)5-6-11(2)7-8-16(3,14)15/h5H,4,6-8H2,1-3H3,(H,12,13).
What are the key properties of 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid is sourced from PubChem (CID 79850654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).