2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid

C9H15NO5S — CID 76991352

IUPAC2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(7(2)9(12)13)8(11)10-4-5-16(3,14)15/h4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyLQKCIDSDRVUTHB-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.43
Rot. Bonds5

About 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid (PubChem CID 76991352) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
PubChem CID76991352
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(7(2)9(12)13)8(11)10-4-5-16(3,14)15/h4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyLQKCIDSDRVUTHB-UHFFFAOYSA-N
XLogP-0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
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 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid (CID 76991352) is 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
The InChIKey is LQKCIDSDRVUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(7(2)9(12)13)8(11)10-4-5-16(3,14)15/h4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).