3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid

C19H20FNO4 — CID 119254459

IUPAC3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCOc1cccc(F)c1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H20FNO4/c20-15-8-4-9-16(12-15)25-11-5-10-18(22)21-13-17(19(23)24)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,22)(H,23,24)
InChIKeyLEKOCRRVCNSHCY-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.97
Rot. Bonds9

About 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid

3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid (PubChem CID 119254459) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
PubChem CID119254459
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCOc1cccc(F)c1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H20FNO4/c20-15-8-4-9-16(12-15)25-11-5-10-18(22)21-13-17(19(23)24)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,22)(H,23,24)
InChIKeyLEKOCRRVCNSHCY-UHFFFAOYSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167434
N-(3-aminopropyl)-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 119408050
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
CID 52715067
N-(2-amino-2-phenylethyl)-4-(4-fluorophenoxy)butanamide
CID 119528074
3-(3-fluorophenoxy)-N-(2-hydroxy-3-methylbutyl)propanamide
CID 115746113
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
2-methoxy-3-(4-phenoxybutanoylamino)propanoic acid
CID 106107518
4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid (CID 119254459) is 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid is O=C(CCCOc1cccc(F)c1)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid?
The InChIKey is LEKOCRRVCNSHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c20-15-8-4-9-16(12-15)25-11-5-10-18(22)21-13-17(19(23)24)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid?
3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid has a molecular weight of 345.37 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).