3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid

C12H16BrNO2 — CID 84813600

IUPAC3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(Br)cc1C(CN)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-3-8(13)5-10(9)11(6-14)12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyUIJAPEZCSHERJC-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.70
Rot. Bonds4

About 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid

3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid (PubChem CID 84813600) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
PubChem CID84813600
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(Br)cc1C(CN)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-3-8(13)5-10(9)11(6-14)12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyUIJAPEZCSHERJC-UHFFFAOYSA-N
XLogP2.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-amino-2-(5-bromo-2-propan-2-ylphenyl)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

3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813630
methyl 2-(5-bromo-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117463058
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
4-bromo-N-methyl-2-propan-2-ylbenzamide
CID 146035002
3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117491139
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-[4-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84694286
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid (CID 84813600) is 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(Br)cc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is UIJAPEZCSHERJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)9-4-3-8(13)5-10(9)11(6-14)12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 84813600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).