3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid

C8H15NO4S — CID 103240246

IUPAC3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCS(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-7(5-8(10)11)6-9-3-4-14(2,12)13/h5,9H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyXNYLMFFLWCERAL-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.35
Rot. Bonds6

About 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid

3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid (PubChem CID 103240246) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
PubChem CID103240246
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCS(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-7(5-8(10)11)6-9-3-4-14(2,12)13/h5,9H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyXNYLMFFLWCERAL-UHFFFAOYSA-N
XLogP-0.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.35
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

(E)-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240244
4-(2-Methylsulfonylethylamino)but-2-enoic acid
CID 141145313
(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine
CID 175922590
(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid
CID 61019498
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid
CID 63778870
2,3-Dimethyl-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
CID 76991352
4-(1,1-Dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid
CID 77006414
4-[(2-Methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid
CID 79559636
3-Methyl-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
CID 79850652
4-[(1,1-Dioxothiolan-3-yl)amino]-2-methylbut-2-enoic acid
CID 103231370
4-[(1,1-Dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid
CID 103231384
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid (CID 103240246) is 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid is CC(=CC(=O)O)CNCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
The InChIKey is XNYLMFFLWCERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(5-8(10)11)6-9-3-4-14(2,12)13/h5,9H,3-4,6H2,1-2H3,(H,10,11).
What are the key properties of 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid?
3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid is sourced from PubChem (CID 103240246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).