2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid

C22H25NO5 — CID 119254234

IUPAC2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)c2cccc(OCC3CCCO3)c2)cc1
InChIInChI=1S/C22H25NO5/c1-22(2,21(25)26)16-8-10-17(11-9-16)23-20(24)15-5-3-6-18(13-15)28-14-19-7-4-12-27-19/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyWKIUOSOKLLUTAB-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.86
Rot. Bonds7

About 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid

2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid (PubChem CID 119254234) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid
PubChem CID119254234
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)c2cccc(OCC3CCCO3)c2)cc1
InChIInChI=1S/C22H25NO5/c1-22(2,21(25)26)16-8-10-17(11-9-16)23-20(24)15-5-3-6-18(13-15)28-14-19-7-4-12-27-19/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyWKIUOSOKLLUTAB-UHFFFAOYSA-N
XLogP3.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
propan-2-yl 4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 24633199
3-(2-methylpropoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17140356
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
methyl 3-[[3-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzoate
CID 25496492
N-(3,5-dichlorophenyl)-3-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 33498591
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441
methyl 3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoate
CID 41442893
3-butan-2-yloxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17149811
3-fluoro-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 42427188
3-cyano-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 42950380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid (CID 119254234) is 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)c2cccc(OCC3CCCO3)c2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is WKIUOSOKLLUTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,21(25)26)16-8-10-17(11-9-16)23-20(24)15-5-3-6-18(13-15)28-14-19-7-4-12-27-19/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid?
2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119254234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).