2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid

C11H11NO3 — CID 173202167

IUPAC2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
SMILESCC(C(=O)c1ccccc1)=C(N)C(=O)O
InChIInChI=1S/C11H11NO3/c1-7(9(12)11(14)15)10(13)8-5-3-2-4-6-8/h2-6H,12H2,1H3,(H,14,15)
InChIKeyAULZURUMCSCXAS-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.19
Rot. Bonds3

About 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid

2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 173202167) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
PubChem CID173202167
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
SMILESCC(C(=O)c1ccccc1)=C(N)C(=O)O
InChIInChI=1S/C11H11NO3/c1-7(9(12)11(14)15)10(13)8-5-3-2-4-6-8/h2-6H,12H2,1H3,(H,14,15)
InChIKeyAULZURUMCSCXAS-UHFFFAOYSA-N
XLogP1.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
ethane;1-phenylpropane-1,2-dione
CID 91588764
(E)-3-methoxy-2-methyl-1,3-diphenylprop-2-en-1-one
CID 101099005
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
2-methyl-3-phenylbut-2-enediamide
CID 71247026
(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
CID 171543521
acetyl chloride;benzamide
CID 160666659

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid?
The IUPAC name of 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid (CID 173202167) is 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid.
What is the SMILES notation for 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid?
The canonical SMILES for 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid is CC(C(=O)c1ccccc1)=C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid?
The InChIKey is AULZURUMCSCXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7(9(12)11(14)15)10(13)8-5-3-2-4-6-8/h2-6H,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid?
2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 173202167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).