2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid

C16H24FNO2 — CID 178087017

IUPAC2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NCCCCC(F)c1ccccc1)C(=O)O
InChIInChI=1S/C16H24FNO2/c1-12(2)15(16(19)20)18-11-7-6-10-14(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,18H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyZSSLLXFBPSLQMR-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.57
Rot. Bonds9

About 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid

2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid (PubChem CID 178087017) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid
PubChem CID178087017
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NCCCCC(F)c1ccccc1)C(=O)O
InChIInChI=1S/C16H24FNO2/c1-12(2)15(16(19)20)18-11-7-6-10-14(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,18H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyZSSLLXFBPSLQMR-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid (CID 178087017) is 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid is CC(C)C(NCCCCC(F)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid?
The InChIKey is ZSSLLXFBPSLQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-12(2)15(16(19)20)18-11-7-6-10-14(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,18H,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid?
2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid has a molecular weight of 281.37 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 178087017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).