4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid

C9H15NO5S — CID 79559636

IUPAC4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)C=CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H15NO5S/c1-9(2,16(3,14)15)6-10-7(11)4-5-8(12)13/h4-5H,6H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyQMXQGEFLGIUSHQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.43
Rot. Bonds5

About 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid

4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 79559636) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID79559636
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)C=CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H15NO5S/c1-9(2,16(3,14)15)6-10-7(11)4-5-8(12)13/h4-5H,6H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyQMXQGEFLGIUSHQ-UHFFFAOYSA-N
XLogP-0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid (CID 79559636) is 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid is CC(C)(CNC(=O)C=CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QMXQGEFLGIUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-9(2,16(3,14)15)6-10-7(11)4-5-8(12)13/h4-5H,6H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid?
4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 79559636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).