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

C14H19FINO4 — CID 90345469

IUPAC2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid
SMILESCC(N)(Cc1cc(OCCOCCF)ccc1I)C(=O)O
InChIInChI=1S/C14H19FINO4/c1-14(17,13(18)19)9-10-8-11(2-3-12(10)16)21-7-6-20-5-4-15/h2-3,8H,4-7,9,17H2,1H3,(H,18,19)
InChIKeyYEBLOGDPHXAJCB-UHFFFAOYSA-N
MW411.21 g/mol
LogP2.00
Rot. Bonds9

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

2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid (PubChem CID 90345469) has the molecular formula C14H19FINO4 and a molecular weight of 411.21 g/mol. Its IUPAC name is 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid
PubChem CID90345469
Molecular FormulaC14H19FINO4
Molecular Weight411.21 g/mol
Exact Mass411.03
IUPAC Name2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid
SMILESCC(N)(Cc1cc(OCCOCCF)ccc1I)C(=O)O
InChIInChI=1S/C14H19FINO4/c1-14(17,13(18)19)9-10-8-11(2-3-12(10)16)21-7-6-20-5-4-15/h2-3,8H,4-7,9,17H2,1H3,(H,18,19)
InChIKeyYEBLOGDPHXAJCB-UHFFFAOYSA-N
XLogP2.00
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid (CID 90345469) is 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid is CC(N)(Cc1cc(OCCOCCF)ccc1I)C(=O)O.
What is the InChIKey of 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid?
The InChIKey is YEBLOGDPHXAJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FINO4/c1-14(17,13(18)19)9-10-8-11(2-3-12(10)16)21-7-6-20-5-4-15/h2-3,8H,4-7,9,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid?
2-amino-3-[5-[2-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid has a molecular weight of 411.21 g/mol, XLogP of 2.00, 9 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-(2-fluoroethoxy)ethoxy]-2-iodophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90345469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).