3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid

C15H20FNO4 — CID 61006801

IUPAC3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-2-17(10-9-15(19)20)14(18)4-3-11-21-13-7-5-12(16)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyKARZXMQCIJVKDF-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.31
Rot. Bonds9

About 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid

3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid (PubChem CID 61006801) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
PubChem CID61006801
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-2-17(10-9-15(19)20)14(18)4-3-11-21-13-7-5-12(16)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyKARZXMQCIJVKDF-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190522
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123
methyl 3-[ethyl-[2-(4-fluorophenoxy)acetyl]amino]propanoate
CID 61011300
N-butyl-4-(4-fluorophenoxy)-N-methylbutanamide
CID 110487595
3-[ethyl-[3-(4-fluorophenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62826123
N-(2-aminoethyl)-N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 82354393
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[[2-(4-fluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190370
3-[ethyl-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]propanoic acid
CID 119190923

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid (CID 61006801) is 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCCOc1ccc(F)cc1.
What is the InChIKey of 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid?
The InChIKey is KARZXMQCIJVKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-2-17(10-9-15(19)20)14(18)4-3-11-21-13-7-5-12(16)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid?
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid is sourced from PubChem (CID 61006801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).