3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid

C17H24FNO4 — CID 119190522

IUPAC3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C17H24FNO4/c1-13(2)12-19(10-9-17(21)22)16(20)4-3-11-23-15-7-5-14(18)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyDHXATJOYAVAVAH-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.94
Rot. Bonds10

About 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid

3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190522) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid
PubChem CID119190522
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C17H24FNO4/c1-13(2)12-19(10-9-17(21)22)16(20)4-3-11-23-15-7-5-14(18)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyDHXATJOYAVAVAH-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.94
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-[[2-(4-fluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190370
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
CID 61006801
3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189911
2-[2-methylpropyl(4-phenoxybutanoyl)amino]acetic acid
CID 62033173
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123
3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190127
3-[ethyl-[3-(4-fluorophenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62826123
3-[2-methylpropyl(pentanoyl)amino]propanoic acid
CID 82323488
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid (CID 119190522) is 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)CCCOc1ccc(F)cc1.
What is the InChIKey of 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid?
The InChIKey is DHXATJOYAVAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-13(2)12-19(10-9-17(21)22)16(20)4-3-11-23-15-7-5-14(18)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid?
3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 325.38 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).