3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

C14H20N2O4 — CID 117450025

IUPAC3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)cc1OC1CN(C)C1
InChIInChI=1S/C14H20N2O4/c1-16-7-10(8-16)20-13-5-9(3-4-12(13)19-2)11(6-15)14(17)18/h3-5,10-11H,6-8,15H2,1-2H3,(H,17,18)
InChIKeyQAUFLQVQOQLBEV-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.51
Rot. Bonds6

About 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117450025) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117450025
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)cc1OC1CN(C)C1
InChIInChI=1S/C14H20N2O4/c1-16-7-10(8-16)20-13-5-9(3-4-12(13)19-2)11(6-15)14(17)18/h3-5,10-11H,6-8,15H2,1-2H3,(H,17,18)
InChIKeyQAUFLQVQOQLBEV-UHFFFAOYSA-N
XLogP0.51
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]butan-1-amine
CID 117415717
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-amino-3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493374
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (CID 117450025) is 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is COc1ccc(C(CN)C(=O)O)cc1OC1CN(C)C1.
What is the InChIKey of 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is QAUFLQVQOQLBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-16-7-10(8-16)20-13-5-9(3-4-12(13)19-2)11(6-15)14(17)18/h3-5,10-11H,6-8,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117450025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).