3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid

C17H22FNO5 — CID 120513072

IUPAC3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCOC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO5/c18-13-3-1-12(2-4-13)15(11-17(21)22)19-16(20)7-10-24-14-5-8-23-9-6-14/h1-4,14-15H,5-11H2,(H,19,20)(H,21,22)
InChIKeyFCVWKCGODLIURI-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.04
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid

3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid (PubChem CID 120513072) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
PubChem CID120513072
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCOC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO5/c18-13-3-1-12(2-4-13)15(11-17(21)22)19-16(20)7-10-24-14-5-8-23-9-6-14/h1-4,14-15H,5-11H2,(H,19,20)(H,21,22)
InChIKeyFCVWKCGODLIURI-UHFFFAOYSA-N
XLogP2.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
CID 119169606
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
CID 119372344
3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120532029
2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
CID 120518154
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
(3R)-3-(4-fluorophenyl)-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124704080
3-[(2-cyclopentylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 45431634
2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119348600
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119943226
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid (CID 120513072) is 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCOC1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
The InChIKey is FCVWKCGODLIURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO5/c18-13-3-1-12(2-4-13)15(11-17(21)22)19-16(20)7-10-24-14-5-8-23-9-6-14/h1-4,14-15H,5-11H2,(H,19,20)(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid?
3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid has a molecular weight of 339.36 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid is sourced from PubChem (CID 120513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).