3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid

C20H22FNO5 — CID 45432084

IUPAC3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
SMILESCOc1ccc(OCCCC(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5/c1-26-16-8-10-17(11-9-16)27-12-2-3-19(23)22-18(13-20(24)25)14-4-6-15(21)7-5-14/h4-11,18H,2-3,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyTUYLWEKIPOVVPX-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.33
Rot. Bonds10

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

3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid (PubChem CID 45432084) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
PubChem CID45432084
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
SMILESCOc1ccc(OCCCC(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5/c1-26-16-8-10-17(11-9-16)27-12-2-3-19(23)22-18(13-20(24)25)14-4-6-15(21)7-5-14/h4-11,18H,2-3,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyTUYLWEKIPOVVPX-UHFFFAOYSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
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
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
3-amino-N-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]propanamide
CID 119306374
4-(4-methoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 30390615
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid (CID 45432084) is 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid is COc1ccc(OCCCC(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid?
The InChIKey is TUYLWEKIPOVVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-26-16-8-10-17(11-9-16)27-12-2-3-19(23)22-18(13-20(24)25)14-4-6-15(21)7-5-14/h4-11,18H,2-3,12-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid?
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid has a molecular weight of 375.40 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid is sourced from PubChem (CID 45432084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).