3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid

C11H14BrNO3 — CID 84814181

IUPAC3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)c(C)c1Br
InChIInChI=1S/C11H14BrNO3/c1-6-7(8(5-13)11(14)15)3-4-9(16-2)10(6)12/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyGJGJWZWMXGJFGS-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid

3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid (PubChem CID 84814181) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
PubChem CID84814181
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)c(C)c1Br
InChIInChI=1S/C11H14BrNO3/c1-6-7(8(5-13)11(14)15)3-4-9(16-2)10(6)12/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyGJGJWZWMXGJFGS-UHFFFAOYSA-N
XLogP1.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid
CID 117420134
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid (CID 84814181) is 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid is COc1ccc(C(CN)C(=O)O)c(C)c1Br.
What is the InChIKey of 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid?
The InChIKey is GJGJWZWMXGJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-6-7(8(5-13)11(14)15)3-4-9(16-2)10(6)12/h3-4,8H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid?
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid has a molecular weight of 288.14 g/mol, XLogP of 1.89, 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-bromo-4-methoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 84814181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).