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

C18H26FNO5 — CID 118888007

IUPAC2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid
SMILESCC(N)(Cc1cc(OCCOCCF)ccc1OCC1CC1)C(=O)O
InChIInChI=1S/C18H26FNO5/c1-18(20,17(21)22)11-14-10-15(24-9-8-23-7-6-19)4-5-16(14)25-12-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12,20H2,1H3,(H,21,22)
InChIKeyWGFVFJCTGPJLCZ-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.18
Rot. Bonds12

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

2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 118888007) has the molecular formula C18H26FNO5 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid
PubChem CID118888007
Molecular FormulaC18H26FNO5
Molecular Weight355.41 g/mol
Exact Mass355.18
IUPAC Name2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid
SMILESCC(N)(Cc1cc(OCCOCCF)ccc1OCC1CC1)C(=O)O
InChIInChI=1S/C18H26FNO5/c1-18(20,17(21)22)11-14-10-15(24-9-8-23-7-6-19)4-5-16(14)25-12-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12,20H2,1H3,(H,21,22)
InChIKeyWGFVFJCTGPJLCZ-UHFFFAOYSA-N
XLogP2.18
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid (CID 118888007) is 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid is CC(N)(Cc1cc(OCCOCCF)ccc1OCC1CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is WGFVFJCTGPJLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO5/c1-18(20,17(21)22)11-14-10-15(24-9-8-23-7-6-19)4-5-16(14)25-12-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12,20H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid?
2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 355.41 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(cyclopropylmethoxy)-5-[2-(2-fluoroethoxy)ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118888007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).