2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid

C9H17NO4S — CID 103240253

IUPAC2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
SMILESCCC(=CCNCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-8(9(11)12)4-5-10-6-7-15(2,13)14/h4,10H,3,5-7H2,1-2H3,(H,11,12)
InChIKeyFTOXSNYOISKUJA-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.04
Rot. Bonds7

About 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid

2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid (PubChem CID 103240253) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
PubChem CID103240253
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
SMILESCCC(=CCNCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-8(9(11)12)4-5-10-6-7-15(2,13)14/h4,10H,3,5-7H2,1-2H3,(H,11,12)
InChIKeyFTOXSNYOISKUJA-UHFFFAOYSA-N
XLogP0.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
CID 106430036
2-Aminoethanesulfonic acid;2-methyl-5-methylidenehex-2-enedioic acid
CID 88537371
(E)-2-[2-[methyl(2-methylsulfonylethyl)amino]ethyl]but-2-enedioic acid
CID 89999307
Diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
CID 141188243
2-[2-[Methyl(2-methylsulfonylethyl)amino]ethyl]but-2-enedioic acid
CID 173531598
4-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid
CID 77102201
2-Ethyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
CID 79850654
4-[(1,1-Dioxothiolan-3-yl)amino]-2-ethylbut-2-enoic acid
CID 103231391
2-Ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
CID 103239012
4-[(1,1-Dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid
CID 103239269
2-Methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240229
Methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate
CID 103240247

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid (CID 103240253) is 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid is CCC(=CCNCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
The InChIKey is FTOXSNYOISKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-8(9(11)12)4-5-10-6-7-15(2,13)14/h4,10H,3,5-7H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid is sourced from PubChem (CID 103240253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).