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

C9H17NO4S — CID 103242042

IUPAC3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCS(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(6-9(11)12)7-10-4-3-5-15(2,13)14/h6,10H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyWRBZRIWPSPJHII-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.04
Rot. Bonds7

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

3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid (PubChem CID 103242042) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
PubChem CID103242042
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCS(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(6-9(11)12)7-10-4-3-5-15(2,13)14/h6,10H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyWRBZRIWPSPJHII-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

(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
2,3-Dimethyl-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid
CID 76992530
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
4-[(1,1-Dioxothian-4-yl)amino]-2-methylbut-2-enoic acid
CID 103239250
4-[(1,1-Dioxothian-4-yl)amino]-3-methylbut-2-enoic acid
CID 103239264
2-Methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid (CID 103242042) is 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid is CC(=CC(=O)O)CNCCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
The InChIKey is WRBZRIWPSPJHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-8(6-9(11)12)7-10-4-3-5-15(2,13)14/h6,10H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid?
3-methyl-4-(3-methylsulfonylpropylamino)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 3-methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103242042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).