3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid

C14H19NO3 — CID 115164330

IUPAC3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(C)c(CCNC(=O)C(C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-4-5-10(2)12(8-9)6-7-15-13(16)11(3)14(17)18/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXCGIYQNRXJFWHH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.68
Rot. Bonds5

About 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164330) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID115164330
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(C)c(CCNC(=O)C(C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-4-5-10(2)12(8-9)6-7-15-13(16)11(3)14(17)18/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXCGIYQNRXJFWHH-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.68
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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Related Compounds

4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
CID 115164361
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
2-methyl-3-oxo-3-[2-(2,4,6-trimethylphenyl)ethylamino]propanoic acid
CID 115164343
3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163499
N-[2-(2,5-dimethylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158292
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
2-[2-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165425
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
N-[2-(2,5-dimethylphenyl)ethyl]-4-(methylamino)butanamide
CID 115155771

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 115164330) is 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid is Cc1ccc(C)c(CCNC(=O)C(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XCGIYQNRXJFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-5-10(2)12(8-9)6-7-15-13(16)11(3)14(17)18/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).