4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

C17H21NO6 — CID 120541544

IUPAC4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(=O)c1cccc(OCC(=O)NCC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C17H21NO6/c1-12(19)13-3-2-4-14(9-13)24-10-15(20)18-11-17(16(21)22)5-7-23-8-6-17/h2-4,9H,5-8,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyRIHHTLVGCKZOJZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.27
Rot. Bonds7

About 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541544) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541544
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(=O)c1cccc(OCC(=O)NCC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C17H21NO6/c1-12(19)13-3-2-4-14(9-13)24-10-15(20)18-11-17(16(21)22)5-7-23-8-6-17/h2-4,9H,5-8,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyRIHHTLVGCKZOJZ-UHFFFAOYSA-N
XLogP1.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543056
4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542782
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823
1-[[[2-(3-methoxyphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544351
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 110292724
2-(3-ethylphenoxy)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79037319
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
2-(3-acetylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78855114
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120541544) is 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is CC(=O)c1cccc(OCC(=O)NCC2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is RIHHTLVGCKZOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-12(19)13-3-2-4-14(9-13)24-10-15(20)18-11-17(16(21)22)5-7-23-8-6-17/h2-4,9H,5-8,10-11H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).