2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid

C22H24FNO4 — CID 119233889

IUPAC2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNC(=O)C1(c2ccc(F)cc2)CCOCC1)Cc1ccccc1
InChIInChI=1S/C22H24FNO4/c23-19-8-6-18(7-9-19)22(10-12-28-13-11-22)21(27)24-15-17(20(25)26)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,27)(H,25,26)
InChIKeyFEFMBJWOMSBLKY-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.93
Rot. Bonds7

About 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid

2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid (PubChem CID 119233889) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid
PubChem CID119233889
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNC(=O)C1(c2ccc(F)cc2)CCOCC1)Cc1ccccc1
InChIInChI=1S/C22H24FNO4/c23-19-8-6-18(7-9-19)22(10-12-28-13-11-22)21(27)24-15-17(20(25)26)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,27)(H,25,26)
InChIKeyFEFMBJWOMSBLKY-UHFFFAOYSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 138993452
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119128032
N-[2-(methylamino)propyl]-4-phenyloxane-4-carboxamide;hydrochloride
CID 120832802
1-(4-fluorophenyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 110438203
N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
CID 119547579
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
4-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 27456725
3-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxypropanoic acid
CID 106107057
N-[(2R)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 129478894
N-[2-cyclopropyl-2-[(4-phenyloxane-4-carbonyl)amino]ethyl]-4-phenyloxane-4-carboxamide
CID 60615517

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid (CID 119233889) is 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid is O=C(O)C(CNC(=O)C1(c2ccc(F)cc2)CCOCC1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid?
The InChIKey is FEFMBJWOMSBLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c23-19-8-6-18(7-9-19)22(10-12-28-13-11-22)21(27)24-15-17(20(25)26)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,27)(H,25,26).
What are the key properties of 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid?
2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid has a molecular weight of 385.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119233889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).