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

C8H15NO4S — CID 103242040

IUPAC(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid
SMILESCS(=O)(=O)CCCNC/C=C/C(=O)O
InChIInChI=1S/C8H15NO4S/c1-14(12,13)7-3-6-9-5-2-4-8(10)11/h2,4,9H,3,5-7H2,1H3,(H,10,11)/b4-2+
InChIKeyRSFBQCHCUWZWAA-DUXPYHPUSA-N
MW221.28 g/mol
LogP-0.35
Rot. Bonds7

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

(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid (PubChem CID 103242040) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid
PubChem CID103242040
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid
SMILESCS(=O)(=O)CCCNC/C=C/C(=O)O
InChIInChI=1S/C8H15NO4S/c1-14(12,13)7-3-6-9-5-2-4-8(10)11/h2,4,9H,3,5-7H2,1H3,(H,10,11)/b4-2+
InChIKeyRSFBQCHCUWZWAA-DUXPYHPUSA-N
XLogP-0.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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'}

Analyze (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Methylsulfonylethylamino)-4-oxobut-2-enoic acid
CID 76883987
(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 87186234
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
4-(2-Methylsulfonylethylamino)but-2-enoic acid
CID 141145313
(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
CID 141236739
But-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 173026602
(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 (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid (CID 103242040) is (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid is CS(=O)(=O)CCCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The InChIKey is RSFBQCHCUWZWAA-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-14(12,13)7-3-6-9-5-2-4-8(10)11/h2,4,9H,3,5-7H2,1H3,(H,10,11)/b4-2+.
What are the key properties of (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103242040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).