4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid

C8H13NO5S — CID 77050623

IUPAC4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO5S/c1-6(5-15(2,13)14)9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyXCTPIPOSNIZVQC-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.82
Rot. Bonds5

About 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid

4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 77050623) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID77050623
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO5S/c1-6(5-15(2,13)14)9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyXCTPIPOSNIZVQC-UHFFFAOYSA-N
XLogP-0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.82
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-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid (CID 77050623) is 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid is CC(CS(C)(=O)=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is XCTPIPOSNIZVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-6(5-15(2,13)14)9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid?
4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpropan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77050623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).