2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid

C17H23NO5 — CID 119231891

IUPAC2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCC1CCOCC1
InChIInChI=1S/C17H23NO5/c1-12-10-14(23-11-17(20)21)3-4-15(12)18-16(19)5-2-13-6-8-22-9-7-13/h3-4,10,13H,2,5-9,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFMCFWVBALLNDDQ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.60
Rot. Bonds7

About 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid

2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid (PubChem CID 119231891) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
PubChem CID119231891
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCC1CCOCC1
InChIInChI=1S/C17H23NO5/c1-12-10-14(23-11-17(20)21)3-4-15(12)18-16(19)5-2-13-6-8-22-9-7-13/h3-4,10,13H,2,5-9,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFMCFWVBALLNDDQ-UHFFFAOYSA-N
XLogP2.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
CID 125120862
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231714
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
2-[3-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]phenoxy]acetic acid
CID 119231317
N-(4-methoxy-2-methylphenyl)-3-[(3R)-1-(oxan-4-yl)piperidin-3-yl]propanamide
CID 26411725
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
CID 119231879
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid (CID 119231891) is 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)CCC1CCOCC1.
What is the InChIKey of 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid?
The InChIKey is FMCFWVBALLNDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-10-14(23-11-17(20)21)3-4-15(12)18-16(19)5-2-13-6-8-22-9-7-13/h3-4,10,13H,2,5-9,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid?
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid has a molecular weight of 321.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 119231891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).