3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid

C14H19NO3 — CID 114899950

IUPAC3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid
SMILESCc1cc(C)c(CC(C)(C(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO3/c1-8-5-9(2)11(10(3)6-8)7-14(4,12(15)16)13(17)18/h5-6H,7H2,1-4H3,(H2,15,16)(H,17,18)
InChIKeyFKANQWLTUFRRSA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.73
Rot. Bonds4

About 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid

3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid (PubChem CID 114899950) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid
PubChem CID114899950
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid
SMILESCc1cc(C)c(CC(C)(C(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO3/c1-8-5-9(2)11(10(3)6-8)7-14(4,12(15)16)13(17)18/h5-6H,7H2,1-4H3,(H2,15,16)(H,17,18)
InChIKeyFKANQWLTUFRRSA-UHFFFAOYSA-N
XLogP1.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid?
The IUPAC name of 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid (CID 114899950) is 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid.
What is the SMILES notation for 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid?
The canonical SMILES for 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid is Cc1cc(C)c(CC(C)(C(N)=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid?
The InChIKey is FKANQWLTUFRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8-5-9(2)11(10(3)6-8)7-14(4,12(15)16)13(17)18/h5-6H,7H2,1-4H3,(H2,15,16)(H,17,18).
What are the key properties of 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid?
3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid is sourced from PubChem (CID 114899950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).