2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid

C16H22FNO3 — CID 64856223

IUPAC2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
SMILESCc1ccc(F)c(OCCCC(C)(NC2CC2)C(=O)O)c1
InChIInChI=1S/C16H22FNO3/c1-11-4-7-13(17)14(10-11)21-9-3-8-16(2,15(19)20)18-12-5-6-12/h4,7,10,12,18H,3,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyBPUJAOSIYQEUMQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.89
Rot. Bonds8

About 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid

2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid (PubChem CID 64856223) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
PubChem CID64856223
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
SMILESCc1ccc(F)c(OCCCC(C)(NC2CC2)C(=O)O)c1
InChIInChI=1S/C16H22FNO3/c1-11-4-7-13(17)14(10-11)21-9-3-8-16(2,15(19)20)18-12-5-6-12/h4,7,10,12,18H,3,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyBPUJAOSIYQEUMQ-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid (CID 64856223) is 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid is Cc1ccc(F)c(OCCCC(C)(NC2CC2)C(=O)O)c1.
What is the InChIKey of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid?
The InChIKey is BPUJAOSIYQEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11-4-7-13(17)14(10-11)21-9-3-8-16(2,15(19)20)18-12-5-6-12/h4,7,10,12,18H,3,5-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid?
2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid is sourced from PubChem (CID 64856223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).