4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid

C11H13Br2N3O3 — CID 122016016

IUPAC4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1c(Br)cncc1Br
InChIInChI=1S/C11H13Br2N3O3/c12-8-5-14-6-9(13)7(8)4-16-11(19)15-3-1-2-10(17)18/h5-6H,1-4H2,(H,17,18)(H2,15,16,19)
InChIKeyDJMZDHLKIJPCAD-UHFFFAOYSA-N
MW395.05 g/mol
LogP2.27
Rot. Bonds6

About 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid

4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid (PubChem CID 122016016) has the molecular formula C11H13Br2N3O3 and a molecular weight of 395.05 g/mol. Its IUPAC name is 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid
PubChem CID122016016
Molecular FormulaC11H13Br2N3O3
Molecular Weight395.05 g/mol
Exact Mass392.93
IUPAC Name4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1c(Br)cncc1Br
InChIInChI=1S/C11H13Br2N3O3/c12-8-5-14-6-9(13)7(8)4-16-11(19)15-3-1-2-10(17)18/h5-6H,1-4H2,(H,17,18)(H2,15,16,19)
InChIKeyDJMZDHLKIJPCAD-UHFFFAOYSA-N
XLogP2.27
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.05
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid
CID 122016017
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
CID 120524022
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 79241741
4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid
CID 122010276
6-[(6-methyl-3-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62995104
4-(pentylcarbamoylamino)butanoic acid
CID 28511535

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid (CID 122016016) is 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCc1c(Br)cncc1Br.
What is the InChIKey of 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The InChIKey is DJMZDHLKIJPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O3/c12-8-5-14-6-9(13)7(8)4-16-11(19)15-3-1-2-10(17)18/h5-6H,1-4H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid?
4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid has a molecular weight of 395.05 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122016016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).