3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid

C12H15NO3 — CID 22443965

IUPAC3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(12(15)16)11(14)13(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyXYKCYHQTYUHLRK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.37
Rot. Bonds4

About 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid

3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 22443965) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID22443965
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(12(15)16)11(14)13(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyXYKCYHQTYUHLRK-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
CID 122066518
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
5-[benzyl(methyl)amino]-4-methyl-5-oxopentanoic acid
CID 112516106
N-benzyl-3-cyano-N,2-dimethylpropanamide
CID 82113791
acetic acid;N-benzyl-2-hydroxy-N-methyl-2-phenylacetamide
CID 67863072
(2S)-2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 61148158
2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 76891956
2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid
CID 122066171
3-amino-N-benzyl-N-methyl-2-phenylpropanamide
CID 62878331
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid (CID 22443965) is 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XYKCYHQTYUHLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(12(15)16)11(14)13(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 22443965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).