4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

C17H23NO5 — CID 120541823

IUPAC4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cccc(C)c1OCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H23NO5/c1-12-4-3-5-13(2)15(12)23-10-14(19)18-11-17(16(20)21)6-8-22-9-7-17/h3-5H,6-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIJGSXEPFAJYWJI-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.68
Rot. Bonds6

About 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541823) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541823
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cccc(C)c1OCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H23NO5/c1-12-4-3-5-13(2)15(12)23-10-14(19)18-11-17(16(20)21)6-8-22-9-7-17/h3-5H,6-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIJGSXEPFAJYWJI-UHFFFAOYSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541544
4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542782
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543056
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660
2-(2,6-dimethylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 18892490
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 47071147
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120541823) is 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is Cc1cccc(C)c1OCC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is IJGSXEPFAJYWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-4-3-5-13(2)15(12)23-10-14(19)18-11-17(16(20)21)6-8-22-9-7-17/h3-5H,6-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).