4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid

C13H15NO4 — CID 142214555

IUPAC4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
SMILESCN(CCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C13H15NO4/c1-14(12(16)9-11(15)13(17)18)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyZQZCNCFWQGEMHM-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.73
Rot. Bonds6

About 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid

4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 142214555) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
PubChem CID142214555
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
SMILESCN(CCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C13H15NO4/c1-14(12(16)9-11(15)13(17)18)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyZQZCNCFWQGEMHM-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
CID 142214418
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
N-methyl-N-(2-phenylethyl)-2-(prop-2-ynylamino)acetamide
CID 79287307
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 115163578
N,2-dimethyl-2-(methylamino)-N-(2-phenylethyl)propanamide
CID 62846352
3-carbamoyl-1-methyl-1-(2-phenylethyl)urea
CID 23220
4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 90685468
1-methyl-1-(2-phenylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583935
3-amino-N-methyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 60947587
2-(benzylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 108996378

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid (CID 142214555) is 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid is CN(CCc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is ZQZCNCFWQGEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(12(16)9-11(15)13(17)18)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 142214555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).