3-amino-3-(2-bromophenyl)propanoic acid

C9H10BrNO2 — CID 603618

IUPAC3-amino-3-(2-bromophenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyOETRFEPZCAGEMK-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.92
Rot. Bonds3

About 3-amino-3-(2-bromophenyl)propanoic acid

3-amino-3-(2-bromophenyl)propanoic acid (PubChem CID 603618) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-amino-3-(2-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-bromophenyl)propanoic acid
PubChem CID603618
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-amino-3-(2-bromophenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyOETRFEPZCAGEMK-UHFFFAOYSA-N
XLogP1.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-amino-3-(2-bromophenyl)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

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-bromophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-bromophenyl)propanoic acid (CID 603618) is 3-amino-3-(2-bromophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-bromophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-bromophenyl)propanoic acid is NC(CC(=O)O)c1ccccc1Br.
What is the InChIKey of 3-amino-3-(2-bromophenyl)propanoic acid?
The InChIKey is OETRFEPZCAGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13).
What are the key properties of 3-amino-3-(2-bromophenyl)propanoic acid?
3-amino-3-(2-bromophenyl)propanoic acid has a molecular weight of 244.09 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-bromophenyl)propanoic acid is sourced from PubChem (CID 603618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).