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

C9H17NO4S — CID 79850652

IUPAC3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(6-9(11)12)7-10(2)4-5-15(3,13)14/h6H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyZSXGJWAMNCJADO-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.01
Rot. Bonds6

About 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid

3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid (PubChem CID 79850652) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
PubChem CID79850652
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(6-9(11)12)7-10(2)4-5-15(3,13)14/h6H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyZSXGJWAMNCJADO-UHFFFAOYSA-N
XLogP-0.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.01
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 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid (CID 79850652) is 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid is CC(=CC(=O)O)CN(C)CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The InChIKey is ZSXGJWAMNCJADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-8(6-9(11)12)7-10(2)4-5-15(3,13)14/h6H,4-5,7H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid is sourced from PubChem (CID 79850652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).