3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid

C11H11BrINO3 — CID 55105447

IUPAC3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C11H11BrINO3/c1-6(11(16)17)5-14-10(15)8-4-7(12)2-3-9(8)13/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyWRDHRIWWCCRXAT-UHFFFAOYSA-N
MW412.02 g/mol
LogP2.50
Rot. Bonds4

About 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid

3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 55105447) has the molecular formula C11H11BrINO3 and a molecular weight of 412.02 g/mol. Its IUPAC name is 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
PubChem CID55105447
Molecular FormulaC11H11BrINO3
Molecular Weight412.02 g/mol
Exact Mass410.90
IUPAC Name3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C11H11BrINO3/c1-6(11(16)17)5-14-10(15)8-4-7(12)2-3-9(8)13/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyWRDHRIWWCCRXAT-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic 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

5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
3-[(5-bromo-2-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62677096
3-[(5-bromo-2-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 55105060
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
CID 65219422
N-(2-amino-3-methylbutyl)-5-bromo-2-iodobenzamide
CID 113265778
5-bromo-N-(2-ethylbutyl)-2-iodobenzamide
CID 115612616
5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
CID 114032738
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
CID 114260835
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
CID 80747894
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid (CID 55105447) is 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid is CC(CNC(=O)c1cc(Br)ccc1I)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is WRDHRIWWCCRXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrINO3/c1-6(11(16)17)5-14-10(15)8-4-7(12)2-3-9(8)13/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid?
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 412.02 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55105447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).