4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

C17H23NO6 — CID 120690089

IUPAC4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(OC)c(CC(=O)NCC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C17H23NO6/c1-22-13-3-4-14(23-2)12(9-13)10-15(19)18-11-17(16(20)21)5-7-24-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRRAOOMBEAJIWQN-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.24
Rot. Bonds7

About 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120690089) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120690089
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(OC)c(CC(=O)NCC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C17H23NO6/c1-22-13-3-4-14(23-2)12(9-13)10-15(19)18-11-17(16(20)21)5-7-24-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRRAOOMBEAJIWQN-UHFFFAOYSA-N
XLogP1.24
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688788
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077
4-amino-N-[(2,5-dimethoxyphenyl)methyl]oxane-4-carboxamide
CID 115294665
2-(2,4-dimethoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 103849339
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120690092
2-(2,5-dimethoxyphenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide;hydrochloride
CID 120891146
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543129
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
2-(2,5-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 78820291
2-(3,4-dimethoxyphenyl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 71788625
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120690089) is 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is COc1ccc(OC)c(CC(=O)NCC2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is RRAOOMBEAJIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-13-3-4-14(23-2)12(9-13)10-15(19)18-11-17(16(20)21)5-7-24-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120690089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).