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

C22H25NO5 — CID 120700819

IUPAC2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid
SMILESCC(CNC(=O)c1ccc(OCC2CCCO2)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-22(21(25)26,17-6-3-2-4-7-17)15-23-20(24)16-9-11-18(12-10-16)28-14-19-8-5-13-27-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,24)(H,25,26)
InChIKeyOWQPQNRHQPVXDP-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.02
Rot. Bonds8

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

2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid (PubChem CID 120700819) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid
PubChem CID120700819
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid
SMILESCC(CNC(=O)c1ccc(OCC2CCCO2)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-22(21(25)26,17-6-3-2-4-7-17)15-23-20(24)16-9-11-18(12-10-16)28-14-19-8-5-13-27-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,24)(H,25,26)
InChIKeyOWQPQNRHQPVXDP-UHFFFAOYSA-N
XLogP3.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
N-(2-amino-2-ethylbutyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 119641383
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 32729367
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441
4-(oxolan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55492878
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-phenylbenzamide
CID 9294955
4-[[(2R)-oxolan-2-yl]methoxy]-N-[(1R)-1-phenylpropyl]benzamide
CID 93234589
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 51153011
N-(2-ethylphenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 7750856
2-hydroxy-N'-[4-(oxolan-2-ylmethoxy)benzoyl]benzohydrazide
CID 43016979
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid (CID 120700819) is 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid is CC(CNC(=O)c1ccc(OCC2CCCO2)cc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid?
The InChIKey is OWQPQNRHQPVXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(21(25)26,17-6-3-2-4-7-17)15-23-20(24)16-9-11-18(12-10-16)28-14-19-8-5-13-27-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid?
2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120700819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).