3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid

C10H12BrNO3 — CID 84810210

IUPAC3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
SMILESCc1cc(O)cc(C(CN)C(=O)O)c1Br
InChIInChI=1S/C10H12BrNO3/c1-5-2-6(13)3-7(9(5)11)8(4-12)10(14)15/h2-3,8,13H,4,12H2,1H3,(H,14,15)
InChIKeyLOCATBKCPUBPLE-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.59
Rot. Bonds3

About 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid

3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid (PubChem CID 84810210) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
PubChem CID84810210
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
SMILESCc1cc(O)cc(C(CN)C(=O)O)c1Br
InChIInChI=1S/C10H12BrNO3/c1-5-2-6(13)3-7(9(5)11)8(4-12)10(14)15/h2-3,8,13H,4,12H2,1H3,(H,14,15)
InChIKeyLOCATBKCPUBPLE-UHFFFAOYSA-N
XLogP1.59
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
CID 117296257
3-amino-2-(2-hydroxy-5-methoxy-3-methylphenyl)propanoic acid
CID 84689657
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813600
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
2-(4-bromo-3,5-dimethylphenyl)butanoic acid
CID 84809315
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid (CID 84810210) is 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid is Cc1cc(O)cc(C(CN)C(=O)O)c1Br.
What is the InChIKey of 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid?
The InChIKey is LOCATBKCPUBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-5-2-6(13)3-7(9(5)11)8(4-12)10(14)15/h2-3,8,13H,4,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid?
3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid has a molecular weight of 274.11 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 84810210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).