3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid

C14H19NO3 — CID 117376394

IUPAC3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1cccc(C2CCOCC2)c1
InChIInChI=1S/C14H19NO3/c15-9-13(14(16)17)12-3-1-2-11(8-12)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7,9,15H2,(H,16,17)
InChIKeyFRCJJGFAHXQBQM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.71
Rot. Bonds4

About 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid

3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid (PubChem CID 117376394) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
PubChem CID117376394
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1cccc(C2CCOCC2)c1
InChIInChI=1S/C14H19NO3/c15-9-13(14(16)17)12-3-1-2-11(8-12)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7,9,15H2,(H,16,17)
InChIKeyFRCJJGFAHXQBQM-UHFFFAOYSA-N
XLogP1.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid (CID 117376394) is 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid is NCC(C(=O)O)c1cccc(C2CCOCC2)c1.
What is the InChIKey of 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid?
The InChIKey is FRCJJGFAHXQBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-9-13(14(16)17)12-3-1-2-11(8-12)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7,9,15H2,(H,16,17).
What are the key properties of 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid?
3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117376394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).