3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid

C13H16Br2N2O3 — CID 63112216

IUPAC3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)(C)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-4-13(2,3)17-12(20)16-10-8(11(18)19)5-7(14)6-9(10)15/h5-6H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPOQLZPYEYRIZNX-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.22
Rot. Bonds4

About 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid

3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63112216) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
PubChem CID63112216
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)(C)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-4-13(2,3)17-12(20)16-10-8(11(18)19)5-7(14)6-9(10)15/h5-6H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPOQLZPYEYRIZNX-UHFFFAOYSA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]propanoic acid
CID 61266732
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
CID 63549679
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid (CID 63112216) is 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid is CCC(C)(C)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is POQLZPYEYRIZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-4-13(2,3)17-12(20)16-10-8(11(18)19)5-7(14)6-9(10)15/h5-6H,4H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid?
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 408.09 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63112216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).