3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid

C20H22FNO4 — CID 120684395

IUPAC3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)c1ccc(F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H22FNO4/c1-3-17(13-6-10-16(26-2)11-7-13)20(25)22-18(12-19(23)24)14-4-8-15(21)9-5-14/h4-11,17-18H,3,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQXDUUWYPAVZUCA-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.66
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid

3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid (PubChem CID 120684395) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
PubChem CID120684395
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)c1ccc(F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H22FNO4/c1-3-17(13-6-10-16(26-2)11-7-13)20(25)22-18(12-19(23)24)14-4-8-15(21)9-5-14/h4-11,17-18H,3,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQXDUUWYPAVZUCA-UHFFFAOYSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690
3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513080
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
CID 120686644
(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
CID 7045314
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
CID 120523636
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
methyl 3-[3-(4-fluorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoate
CID 134015771

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid (CID 120684395) is 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid is CCC(C(=O)NC(CC(=O)O)c1ccc(F)cc1)c1ccc(OC)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid?
The InChIKey is QXDUUWYPAVZUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-3-17(13-6-10-16(26-2)11-7-13)20(25)22-18(12-19(23)24)14-4-8-15(21)9-5-14/h4-11,17-18H,3,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid?
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid has a molecular weight of 359.40 g/mol, XLogP of 3.66, 8 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-(4-methoxyphenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 120684395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).