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

C16H22FNO4 — CID 119211432

IUPAC2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C16H22FNO4/c1-3-11(2)15(16(20)21)18-14(19)8-5-9-22-13-7-4-6-12(17)10-13/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQOSLGDOMLVNXGV-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.60
Rot. Bonds9

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

2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid (PubChem CID 119211432) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
PubChem CID119211432
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C16H22FNO4/c1-3-11(2)15(16(20)21)18-14(19)8-5-9-22-13-7-4-6-12(17)10-13/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQOSLGDOMLVNXGV-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.60
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

(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
N-[(2S)-1-aminopropan-2-yl]-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 120506795
6-(3-fluorophenoxy)hexan-3-one
CID 106801939
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 43467510
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
CID 119254459

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid (CID 119211432) is 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCCOc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid?
The InChIKey is QOSLGDOMLVNXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-3-11(2)15(16(20)21)18-14(19)8-5-9-22-13-7-4-6-12(17)10-13/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid?
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid has a molecular weight of 311.35 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).