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

C7H13NO4S — CID 141145313

IUPAC4-(2-methylsulfonylethylamino)but-2-enoic acid
SMILESCS(=O)(=O)CCNCC=CC(=O)O
InChIInChI=1S/C7H13NO4S/c1-13(11,12)6-5-8-4-2-3-7(9)10/h2-3,8H,4-6H2,1H3,(H,9,10)
InChIKeyKFXAXKOALPQFQD-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.74
Rot. Bonds6

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

4-(2-methylsulfonylethylamino)but-2-enoic acid (PubChem CID 141145313) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylamino)but-2-enoic acid
PubChem CID141145313
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-(2-methylsulfonylethylamino)but-2-enoic acid
SMILESCS(=O)(=O)CCNCC=CC(=O)O
InChIInChI=1S/C7H13NO4S/c1-13(11,12)6-5-8-4-2-3-7(9)10/h2-3,8H,4-6H2,1H3,(H,9,10)
InChIKeyKFXAXKOALPQFQD-UHFFFAOYSA-N
XLogP-0.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.74
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

4-(2-Methylsulfonylethylamino)-4-oxobut-2-enoic acid
CID 76883987
4-Oxo-4-(2-sulfoethylamino)but-2-enoic acid
CID 85828835
4-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)amino)but-2-enoic acid
CID 103239263
(E)-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240244
(Z)-4-oxo-4-(2-sulfoethylamino)but-2-enoic acid
CID 138502442
(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
CID 141236739
(Z)-4-oxo-4-(1-sulfoethylamino)but-2-enoic acid
CID 175058867
(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine
CID 175922590
(E)-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
CID 60920127
(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid
CID 61019498
4-(1-Methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid
CID 77050623
4-[(2-Methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid
CID 79559636

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylamino)but-2-enoic acid?
The IUPAC name of 4-(2-methylsulfonylethylamino)but-2-enoic acid (CID 141145313) is 4-(2-methylsulfonylethylamino)but-2-enoic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylamino)but-2-enoic acid?
The canonical SMILES for 4-(2-methylsulfonylethylamino)but-2-enoic acid is CS(=O)(=O)CCNCC=CC(=O)O.
What is the InChIKey of 4-(2-methylsulfonylethylamino)but-2-enoic acid?
The InChIKey is KFXAXKOALPQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13(11,12)6-5-8-4-2-3-7(9)10/h2-3,8H,4-6H2,1H3,(H,9,10).
What are the key properties of 4-(2-methylsulfonylethylamino)but-2-enoic acid?
4-(2-methylsulfonylethylamino)but-2-enoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylamino)but-2-enoic acid is sourced from PubChem (CID 141145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).