2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid

C13H15NO5S — CID 68504147

IUPAC2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H15NO5S/c1-13(2,12(16)17)11(15)14-20(18,19)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b9-8+
InChIKeySGZMZIQEVKNNLX-CMDGGOBGSA-N
MW297.33 g/mol
LogP1.21
Rot. Bonds5

About 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid

2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid (PubChem CID 68504147) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
PubChem CID68504147
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H15NO5S/c1-13(2,12(16)17)11(15)14-20(18,19)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b9-8+
InChIKeySGZMZIQEVKNNLX-CMDGGOBGSA-N
XLogP1.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
CID 121224456
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
CID 54315961
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
4-chloro-2-methyl-N-(2-phenylethenylsulfonyl)benzamide
CID 69433232
4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide
CID 75403969
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
CID 90523087

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid (CID 68504147) is 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid is CC(C)(C(=O)O)C(=O)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
The InChIKey is SGZMZIQEVKNNLX-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2,12(16)17)11(15)14-20(18,19)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b9-8+.
What are the key properties of 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 68504147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).