2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid

C12H13BrINO3 — CID 65219422

IUPAC2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C12H13BrINO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(13)3-4-10(9)14/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyMYSNMIRONFIJFT-UHFFFAOYSA-N
MW426.05 g/mol
LogP2.89
Rot. Bonds5

About 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid

2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid (PubChem CID 65219422) has the molecular formula C12H13BrINO3 and a molecular weight of 426.05 g/mol. Its IUPAC name is 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
PubChem CID65219422
Molecular FormulaC12H13BrINO3
Molecular Weight426.05 g/mol
Exact Mass424.91
IUPAC Name2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C12H13BrINO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(13)3-4-10(9)14/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyMYSNMIRONFIJFT-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.05
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-ethylbutyl)-2-iodobenzamide
CID 115612616
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
N-(2-amino-3-methylbutyl)-5-bromo-2-iodobenzamide
CID 113265778
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
5-bromo-N-(2-chloro-4-methylpentyl)-2-iodobenzamide
CID 114032738
2-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]pentanoic acid
CID 65219579
2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474107
2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
CID 43387033
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid (CID 65219422) is 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(Br)ccc1I)C(=O)O.
What is the InChIKey of 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid?
The InChIKey is MYSNMIRONFIJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(13)3-4-10(9)14/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid?
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid has a molecular weight of 426.05 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65219422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).