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

C11H11BrINO3 — CID 43239229

IUPAC4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C11H11BrINO3/c12-7-3-4-9(13)8(6-7)11(17)14-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,14,17)(H,15,16)
InChIKeyAYYUUGTWBHPREE-UHFFFAOYSA-N
MW412.02 g/mol
LogP2.65
Rot. Bonds5

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

4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid (PubChem CID 43239229) has the molecular formula C11H11BrINO3 and a molecular weight of 412.02 g/mol. Its IUPAC name is 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
PubChem CID43239229
Molecular FormulaC11H11BrINO3
Molecular Weight412.02 g/mol
Exact Mass410.90
IUPAC Name4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C11H11BrINO3/c12-7-3-4-9(13)8(6-7)11(17)14-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,14,17)(H,15,16)
InChIKeyAYYUUGTWBHPREE-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
5-bromo-N-[3-(diethylamino)propyl]-2-iodobenzamide
CID 103600067
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876
N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide
CID 103806709
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid (CID 43239229) is 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1cc(Br)ccc1I.
What is the InChIKey of 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid?
The InChIKey is AYYUUGTWBHPREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrINO3/c12-7-3-4-9(13)8(6-7)11(17)14-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,14,17)(H,15,16).
What are the key properties of 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid?
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid has a molecular weight of 412.02 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 43239229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).