2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid

C14H21NO3 — CID 116821337

IUPAC2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid
SMILESCNC(C)(COc1cc(C)c(C)cc1C)C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-6-11(3)12(7-10(9)2)18-8-14(4,15-5)13(16)17/h6-7,15H,8H2,1-5H3,(H,16,17)
InChIKeyUMSQAGAZOONEAZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.05
Rot. Bonds5

About 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid

2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid (PubChem CID 116821337) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid
PubChem CID116821337
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid
SMILESCNC(C)(COc1cc(C)c(C)cc1C)C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-6-11(3)12(7-10(9)2)18-8-14(4,15-5)13(16)17/h6-7,15H,8H2,1-5H3,(H,16,17)
InChIKeyUMSQAGAZOONEAZ-UHFFFAOYSA-N
XLogP2.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(methylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoic acid
CID 103290156
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 102983965
N,N-diethyl-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978059
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116938499
methyl N-[2-(2,4,5-trimethylphenoxy)ethyl]carbamate
CID 113101254
2-methyl-2-(methylamino)-4-(2-methylphenoxy)pentanoic acid
CID 64706223
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
CID 107283122
methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
CID 99109854
2-(4-amino-2,5-dimethylphenoxy)-N-methylacetamide
CID 63180957
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
2-phenoxy-N-[2-(2,4,5-trimethylphenoxy)ethyl]acetamide
CID 113101233
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81368937

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid (CID 116821337) is 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid is CNC(C)(COc1cc(C)c(C)cc1C)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid?
The InChIKey is UMSQAGAZOONEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-6-11(3)12(7-10(9)2)18-8-14(4,15-5)13(16)17/h6-7,15H,8H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid?
2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-3-(2,4,5-trimethylphenoxy)propanoic acid is sourced from PubChem (CID 116821337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).