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

C14H19NO4 — CID 117417206

IUPAC3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid
SMILESCC1(COc2ccc(C(CN)C(=O)O)cc2)COC1
InChIInChI=1S/C14H19NO4/c1-14(7-18-8-14)9-19-11-4-2-10(3-5-11)12(6-15)13(16)17/h2-5,12H,6-9,15H2,1H3,(H,16,17)
InChIKeyIXEJWJVDZPKIPQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.23
Rot. Bonds6

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

3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid (PubChem CID 117417206) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid
PubChem CID117417206
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid
SMILESCC1(COc2ccc(C(CN)C(=O)O)cc2)COC1
InChIInChI=1S/C14H19NO4/c1-14(7-18-8-14)9-19-11-4-2-10(3-5-11)12(6-15)13(16)17/h2-5,12H,6-9,15H2,1H3,(H,16,17)
InChIKeyIXEJWJVDZPKIPQ-UHFFFAOYSA-N
XLogP1.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]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-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid (CID 117417206) is 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid is CC1(COc2ccc(C(CN)C(=O)O)cc2)COC1.
What is the InChIKey of 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid?
The InChIKey is IXEJWJVDZPKIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(7-18-8-14)9-19-11-4-2-10(3-5-11)12(6-15)13(16)17/h2-5,12H,6-9,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid?
3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 117417206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).