2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid

C17H26FNO4 — CID 90345471

IUPAC2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid
SMILESCCCCCOc1ccc(OCCF)cc1CC(C)(N)C(=O)O
InChIInChI=1S/C17H26FNO4/c1-3-4-5-9-23-15-7-6-14(22-10-8-18)11-13(15)12-17(2,19)16(20)21/h6-7,11H,3-5,8-10,12,19H2,1-2H3,(H,20,21)
InChIKeyXYGGJHBCUPGZBY-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.95
Rot. Bonds11

About 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid

2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid (PubChem CID 90345471) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid
PubChem CID90345471
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid
SMILESCCCCCOc1ccc(OCCF)cc1CC(C)(N)C(=O)O
InChIInChI=1S/C17H26FNO4/c1-3-4-5-9-23-15-7-6-14(22-10-8-18)11-13(15)12-17(2,19)16(20)21/h6-7,11H,3-5,8-10,12,19H2,1-2H3,(H,20,21)
InChIKeyXYGGJHBCUPGZBY-UHFFFAOYSA-N
XLogP2.95
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid (CID 90345471) is 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid is CCCCCOc1ccc(OCCF)cc1CC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid?
The InChIKey is XYGGJHBCUPGZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-3-4-5-9-23-15-7-6-14(22-10-8-18)11-13(15)12-17(2,19)16(20)21/h6-7,11H,3-5,8-10,12,19H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid?
2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid has a molecular weight of 327.40 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(2-fluoroethoxy)-2-pentoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90345471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).