2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid

C10H19NO4S — CID 103242059

IUPAC2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
SMILESCCC(=CCNCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-9(10(12)13)5-7-11-6-4-8-16(2,14)15/h5,11H,3-4,6-8H2,1-2H3,(H,12,13)
InChIKeyZEDPHTLNOAPSKR-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.43
Rot. Bonds8

About 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid

2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid (PubChem CID 103242059) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
PubChem CID103242059
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
SMILESCCC(=CCNCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-9(10(12)13)5-7-11-6-4-8-16(2,14)15/h5,11H,3-4,6-8H2,1-2H3,(H,12,13)
InChIKeyZEDPHTLNOAPSKR-UHFFFAOYSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.43
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-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-Dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid
CID 77101199
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
2-Ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240253

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid (CID 103242059) is 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid is CCC(=CCNCCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The InChIKey is ZEDPHTLNOAPSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-9(10(12)13)5-7-11-6-4-8-16(2,14)15/h5,11H,3-4,6-8H2,1-2H3,(H,12,13).
What are the key properties of 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103242059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).