3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid

C13H17NO3 — CID 115164254

IUPAC3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(CNC(=O)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C13H17NO3/c1-8-4-5-11(9(2)6-8)7-14-12(15)10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyXMQDPTUUWNJVLL-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.64
Rot. Bonds4

About 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164254) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID115164254
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(CNC(=O)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C13H17NO3/c1-8-4-5-11(9(2)6-8)7-14-12(15)10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyXMQDPTUUWNJVLL-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2,4-dimethylphenyl)methylamino]-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-amino-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82126464
2-chloro-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82110635
2-acetamido-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 75871769
3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
2-cyano-N-[(2,4-dimethylphenyl)methyl]butanamide
CID 115188283
N-[(2,4-dimethylphenyl)methyl]-2-(methylaminomethyl)butanamide
CID 115188860
2-amino-N-[(2,4-dimethylphenyl)methyl]pentanamide;hydrochloride
CID 119285242
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
1-[(2,4-dimethylphenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110901359
2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid (CID 115164254) is 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid is Cc1ccc(CNC(=O)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XMQDPTUUWNJVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-4-5-11(9(2)6-8)7-14-12(15)10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).