2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H14BrIN2O3 — CID 114260774

IUPAC2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)Nc1cc(I)ccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H14BrIN2O3/c1-12(2,10(17)18)16(3)11(19)15-9-6-7(14)4-5-8(9)13/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyFATAEQBECKWSCL-UHFFFAOYSA-N
MW441.06 g/mol
LogP3.38
Rot. Bonds3

About 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 114260774) has the molecular formula C12H14BrIN2O3 and a molecular weight of 441.06 g/mol. Its IUPAC name is 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID114260774
Molecular FormulaC12H14BrIN2O3
Molecular Weight441.06 g/mol
Exact Mass439.92
IUPAC Name2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)Nc1cc(I)ccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H14BrIN2O3/c1-12(2,10(17)18)16(3)11(19)15-9-6-7(14)4-5-8(9)13/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyFATAEQBECKWSCL-UHFFFAOYSA-N
XLogP3.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.06
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-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

2-[(2-bromo-4-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114260802
2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62822125
2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 102854452
N-(2-bromo-5-iodophenyl)-2,2-difluoropropanamide
CID 130987362
2-amino-N-(2-bromo-5-iodophenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 114259830
2-[(4-fluoro-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62821454
2-[(2-ethylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820218
2-amino-N-(2-bromo-5-iodophenyl)-2-methylpentanamide
CID 114259858
2-[(3-acetamidophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820562
2-[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62822492
(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
CID 114260779
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820934

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 114260774) is 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)Nc1cc(I)ccc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is FATAEQBECKWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O3/c1-12(2,10(17)18)16(3)11(19)15-9-6-7(14)4-5-8(9)13/h4-6H,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 441.06 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).