2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid

C13H17NO3 — CID 82476152

IUPAC2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid
SMILESCc1ccc(C)c(C(=O)CN(C)CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9-4-5-10(2)11(6-9)12(15)7-14(3)8-13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyYTJJQGCRLOSSTO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.50
Rot. Bonds5

About 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid

2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid (PubChem CID 82476152) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid
PubChem CID82476152
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid
SMILESCc1ccc(C)c(C(=O)CN(C)CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9-4-5-10(2)11(6-9)12(15)7-14(3)8-13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyYTJJQGCRLOSSTO-UHFFFAOYSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylbenzoyl)-methylamino]acetic acid
CID 18071913
1-(2,5-dimethylphenyl)-2-[methyl(2-methylbutan-2-yl)amino]ethanone
CID 63964640
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
2-[2-(dimethylamino)ethyl-methylamino]-1-(2,4-dimethylphenyl)ethanone
CID 63701271
1-(2,5-dimethylphenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62051055
1-(2,5-dimethylphenyl)-2-[methyl(pentan-2-yl)amino]ethanone
CID 43796904
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
2-[butyl(methyl)amino]-1-(2,4-dimethylphenyl)ethanone
CID 43219658
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
1-(2,4-dimethylphenyl)-2-[methyl(2-methylsulfanylethyl)amino]ethanone
CID 112661926
2-[cyclopropyl(propyl)amino]-1-(2,5-dimethylphenyl)ethanone
CID 43795464
2-[butyl(2-hydroxyethyl)amino]-1-(2,5-dimethylphenyl)ethanone
CID 62051512

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid (CID 82476152) is 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid is Cc1ccc(C)c(C(=O)CN(C)CC(=O)O)c1.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is YTJJQGCRLOSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-5-10(2)11(6-9)12(15)7-14(3)8-13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid?
2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 82476152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).