4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid

C13H19NO6S — CID 175181056

IUPAC4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid
SMILESCN(C)C(=O)CC(C(=O)O)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C12H15NO3.CH4O3S/c1-13(2)11(14)8-10(12(15)16)9-6-4-3-5-7-9;1-5(2,3)4/h3-7,10H,8H2,1-2H3,(H,15,16);1H3,(H,2,3,4)
InChIKeyJSWFJFPXJNPBAL-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.84
Rot. Bonds4

About 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid

4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid (PubChem CID 175181056) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid
PubChem CID175181056
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid
SMILESCN(C)C(=O)CC(C(=O)O)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C12H15NO3.CH4O3S/c1-13(2)11(14)8-10(12(15)16)9-6-4-3-5-7-9;1-5(2,3)4/h3-7,10H,8H2,1-2H3,(H,15,16);1H3,(H,2,3,4)
InChIKeyJSWFJFPXJNPBAL-UHFFFAOYSA-N
XLogP0.84
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
CID 82129376
2-phenylbutanedioic acid
CID 161009404
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874
3-(2,2-dimethylhydrazinyl)-2-phenylpropanoic acid
CID 83013948
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
europium;tris(2-phenylbutanedioic acid)
CID 156846982
4-oxo-2-phenylhexanoic acid
CID 13284198
3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-phenylpropanoic acid
CID 64559399
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid?
The IUPAC name of 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid (CID 175181056) is 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid.
What is the SMILES notation for 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid?
The canonical SMILES for 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid is CN(C)C(=O)CC(C(=O)O)c1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid?
The InChIKey is JSWFJFPXJNPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.CH4O3S/c1-13(2)11(14)8-10(12(15)16)9-6-4-3-5-7-9;1-5(2,3)4/h3-7,10H,8H2,1-2H3,(H,15,16);1H3,(H,2,3,4).
What are the key properties of 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid?
4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid has a molecular weight of 317.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid is sourced from PubChem (CID 175181056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).