3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid

C11H12BrIN2O3 — CID 114260835

IUPAC3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C11H12BrIN2O3/c1-6(10(16)17)5-14-11(18)15-9-4-7(12)2-3-8(9)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySXLBZEJRHUKXJE-UHFFFAOYSA-N
MW427.04 g/mol
LogP2.90
Rot. Bonds4

About 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid

3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 114260835) has the molecular formula C11H12BrIN2O3 and a molecular weight of 427.04 g/mol. Its IUPAC name is 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID114260835
Molecular FormulaC11H12BrIN2O3
Molecular Weight427.04 g/mol
Exact Mass425.91
IUPAC Name3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C11H12BrIN2O3/c1-6(10(16)17)5-14-11(18)15-9-4-7(12)2-3-8(9)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySXLBZEJRHUKXJE-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.04
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
N-(5-bromo-2-iodophenyl)-2-methoxypropanamide
CID 47403053
2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 114261245
3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid
CID 130593910
N-(5-bromo-2-iodophenyl)propanamide
CID 47076747
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
1-(2,4-dibromophenyl)-3-[(2S)-2-hydroxypropyl]urea
CID 51944658
3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62671152
methyl N-(5-bromo-2-iodophenyl)carbamate
CID 130159713

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid (CID 114260835) is 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)Nc1cc(Br)ccc1I)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is SXLBZEJRHUKXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2O3/c1-6(10(16)17)5-14-11(18)15-9-4-7(12)2-3-8(9)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid?
3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 427.04 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114260835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).