3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid

C15H21NO4 — CID 81368937

IUPAC3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C)c(OCC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-10-5-6-11(2)12(7-10)20-8-13(17)16-9-15(3,4)14(18)19/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJQWNWTYAGMOSEA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds6

About 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 81368937) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID81368937
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C)c(OCC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-10-5-6-11(2)12(7-10)20-8-13(17)16-9-15(3,4)14(18)19/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJQWNWTYAGMOSEA-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348
2-(2,5-dimethylphenoxy)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82723508
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 66168097
2-(2,5-dimethylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 43391088
2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
N-[3-(dimethylamino)propyl]-2-(2,5-dimethylphenoxy)acetamide;hydrochloride
CID 163329160
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249131
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
2-[(2,5-dimethylphenoxy)methyl]-2,4-dimethylpentanoic acid
CID 165164903

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid (CID 81368937) is 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid is Cc1ccc(C)c(OCC(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is JQWNWTYAGMOSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-5-6-11(2)12(7-10)20-8-13(17)16-9-15(3,4)14(18)19/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81368937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).