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

C8H15NO4S — CID 141236739

IUPAC(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCS(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-9(5-3-4-8(10)11)6-7-14(2,12)13/h3-4H,5-7H2,1-2H3,(H,10,11)/b4-3+
InChIKeyOCPUIVFTZXTCKI-ONEGZZNKSA-N
MW221.28 g/mol
LogP-0.40
Rot. Bonds6

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

(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid (PubChem CID 141236739) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
PubChem CID141236739
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCS(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-9(5-3-4-8(10)11)6-7-14(2,12)13/h3-4H,5-7H2,1-2H3,(H,10,11)/b4-3+
InChIKeyOCPUIVFTZXTCKI-ONEGZZNKSA-N
XLogP-0.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.40
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 (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid (CID 141236739) is (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CCS(C)(=O)=O.
What is the InChIKey of (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
The InChIKey is OCPUIVFTZXTCKI-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-9(5-3-4-8(10)11)6-7-14(2,12)13/h3-4H,5-7H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid?
(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid is sourced from PubChem (CID 141236739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).