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

C13H17NO3 — CID 115163499

IUPAC3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(C)c(CCNC(=O)CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9-3-4-10(2)11(7-9)5-6-14-12(15)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKVTKPBSDEYSDAQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.44
Rot. Bonds5

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

3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 115163499) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
PubChem CID115163499
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(C)c(CCNC(=O)CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9-3-4-10(2)11(7-9)5-6-14-12(15)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKVTKPBSDEYSDAQ-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.44
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

3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163540
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
N-[2-(2,5-dimethylphenyl)ethyl]-4-(methylamino)butanamide
CID 115155771
N-[2-(2,5-dimethylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158292
3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
2-[2-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165425
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167356
2-bromo-N-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 82109034
2-(2,4-dimethylphenyl)-N-(2-phenylethyl)acetamide
CID 100770824
N-[2-(2,5-dimethylphenyl)ethyl]pyridine-4-carboxamide
CID 110787308
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid (CID 115163499) is 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid is Cc1ccc(C)c(CCNC(=O)CC(=O)O)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is KVTKPBSDEYSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-3-4-10(2)11(7-9)5-6-14-12(15)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid?
3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.44, 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]-3-oxopropanoic acid is sourced from PubChem (CID 115163499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).