2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid

C12H15NO4 — CID 82129666

IUPAC2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
SMILESCc1cc(C)cc(OCCNC(=O)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-8-5-9(2)7-10(6-8)17-4-3-13-11(14)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIRIFBQJAIPQIET-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.88
Rot. Bonds4

About 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid

2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid (PubChem CID 82129666) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
PubChem CID82129666
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
SMILESCc1cc(C)cc(OCCNC(=O)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-8-5-9(2)7-10(6-8)17-4-3-13-11(14)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIRIFBQJAIPQIET-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-hydroxypropyl)urea
CID 110904066
1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112973945
N-[2-(3,5-dimethylphenoxy)ethyl]-2-phenoxyacetamide
CID 19173987
1-amino-N-[2-(3,5-dimethylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 83305851
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 52743823
3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 43466285
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
CID 47386745
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973954
N-[2-(3,5-dimethylphenoxy)ethyl]-2,4-dimethylbenzamide
CID 95161709
N-[2-(3,5-dimethylphenoxy)ethyl]cyclohexanecarboxamide
CID 2994102
N-[2-(3,5-dimethylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 133166181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid (CID 82129666) is 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid is Cc1cc(C)cc(OCCNC(=O)C(=O)O)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid?
The InChIKey is IRIFBQJAIPQIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-5-9(2)7-10(6-8)17-4-3-13-11(14)12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid?
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid has a molecular weight of 237.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid is sourced from PubChem (CID 82129666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).