3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid

C16H20FNO4 — CID 119169606

IUPAC3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c17-13-3-1-12(2-4-13)14(10-16(20)21)18-15(19)9-11-5-7-22-8-6-11/h1-4,11,14H,5-10H2,(H,18,19)(H,20,21)
InChIKeyFTJOHDVGXZLTNJ-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.27
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid (PubChem CID 119169606) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
PubChem CID119169606
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c17-13-3-1-12(2-4-13)14(10-16(20)21)18-15(19)9-11-5-7-22-8-6-11/h1-4,11,14H,5-10H2,(H,18,19)(H,20,21)
InChIKeyFTJOHDVGXZLTNJ-UHFFFAOYSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyclopentylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 45431634
(3R)-3-(4-fluorophenyl)-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124704080
3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120513072
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 125153738
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
2-(1-ethylpiperidin-4-yl)-N-[(1R)-1-(4-fluorophenyl)propyl]acetamide
CID 97205946
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169710
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide
CID 97272567
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 125132862

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid (CID 119169606) is 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CC1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid?
The InChIKey is FTJOHDVGXZLTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c17-13-3-1-12(2-4-13)14(10-16(20)21)18-15(19)9-11-5-7-22-8-6-11/h1-4,11,14H,5-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119169606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).