4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid

C12H13BrINO4 — CID 103153091

IUPAC4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1cc(Br)ccc1I)CC(=O)O
InChIInChI=1S/C12H13BrINO4/c1-19-8(5-11(16)17)6-15-12(18)9-4-7(13)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyCGEZLZPJXWCIOP-UHFFFAOYSA-N
MW442.05 g/mol
LogP2.27
Rot. Bonds6

About 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid

4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103153091) has the molecular formula C12H13BrINO4 and a molecular weight of 442.05 g/mol. Its IUPAC name is 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103153091
Molecular FormulaC12H13BrINO4
Molecular Weight442.05 g/mol
Exact Mass440.91
IUPAC Name4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1cc(Br)ccc1I)CC(=O)O
InChIInChI=1S/C12H13BrINO4/c1-19-8(5-11(16)17)6-15-12(18)9-4-7(13)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyCGEZLZPJXWCIOP-UHFFFAOYSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.05
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
5-bromo-N-(2-ethylbutyl)-2-iodobenzamide
CID 115612616
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153358
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
CID 103153008
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
CID 65219422
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
N-(2-amino-3-methylbutyl)-5-bromo-2-iodobenzamide
CID 113265778
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
CID 114032738

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid (CID 103153091) is 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1cc(Br)ccc1I)CC(=O)O.
What is the InChIKey of 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is CGEZLZPJXWCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO4/c1-19-8(5-11(16)17)6-15-12(18)9-4-7(13)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid?
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 442.05 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).