3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid

C11H14BrNO2 — CID 84809577

IUPAC3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C(CN)C(=O)O)c(C)c1Br
InChIInChI=1S/C11H14BrNO2/c1-6-3-4-8(7(2)10(6)12)9(5-13)11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
InChIKeyKFFWQPXVIQDQRW-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.19
Rot. Bonds3

About 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid

3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid (PubChem CID 84809577) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
PubChem CID84809577
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C(CN)C(=O)O)c(C)c1Br
InChIInChI=1S/C11H14BrNO2/c1-6-3-4-8(7(2)10(6)12)9(5-13)11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
InChIKeyKFFWQPXVIQDQRW-UHFFFAOYSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
2-amino-2-(3-bromo-2,4-dimethylphenyl)acetic acid
CID 84805752
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
CID 84810210
3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
CID 117335337
3-(3-bromo-2,4-dimethylphenyl)butanoic acid
CID 84809298
3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
CID 84794960
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
CID 117296257
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813600
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid (CID 84809577) is 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid is Cc1ccc(C(CN)C(=O)O)c(C)c1Br.
What is the InChIKey of 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid?
The InChIKey is KFFWQPXVIQDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-6-3-4-8(7(2)10(6)12)9(5-13)11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid?
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84809577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).