2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid

C11H14BrNO3 — CID 117464878

IUPAC2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
SMILESCc1cc(O)c(Br)c(C)c1CC(N)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-5-3-9(14)10(12)6(2)7(5)4-8(13)11(15)16/h3,8,14H,4,13H2,1-2H3,(H,15,16)
InChIKeyJGUAYZCZJXMVAT-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.73
Rot. Bonds3

About 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid

2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid (PubChem CID 117464878) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
PubChem CID117464878
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
SMILESCc1cc(O)c(Br)c(C)c1CC(N)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-5-3-9(14)10(12)6(2)7(5)4-8(13)11(15)16/h3,8,14H,4,13H2,1-2H3,(H,15,16)
InChIKeyJGUAYZCZJXMVAT-UHFFFAOYSA-N
XLogP1.73
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)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

Related Compounds

2-amino-3-(2-bromo-6-hydroxy-4-methylphenyl)propanoic acid
CID 84810240
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)acetic acid
CID 84713750
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 117471347
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
(2R)-2-amino-3-(2-bromo-6-hydroxyphenyl)propanoic acid
CID 96589023
2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
CID 84713730
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid (CID 117464878) is 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid is Cc1cc(O)c(Br)c(C)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid?
The InChIKey is JGUAYZCZJXMVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-5-3-9(14)10(12)6(2)7(5)4-8(13)11(15)16/h3,8,14H,4,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid?
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid has a molecular weight of 288.14 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117464878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).