3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid

C14H18Br2N2O3 — CID 63112320

IUPAC3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CC)N(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H18Br2N2O3/c1-4-9(5-2)18(3)14(21)17-12-10(13(19)20)6-8(15)7-11(12)16/h6-7,9H,4-5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyZTXOYPYAYIWGGT-UHFFFAOYSA-N
MW422.12 g/mol
LogP4.56
Rot. Bonds5

About 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid

3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid (PubChem CID 63112320) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
PubChem CID63112320
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CC)N(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H18Br2N2O3/c1-4-9(5-2)18(3)14(21)17-12-10(13(19)20)6-8(15)7-11(12)16/h6-7,9H,4-5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyZTXOYPYAYIWGGT-UHFFFAOYSA-N
XLogP4.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 63112329
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid (CID 63112320) is 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid is CCC(CC)N(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The InChIKey is ZTXOYPYAYIWGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c1-4-9(5-2)18(3)14(21)17-12-10(13(19)20)6-8(15)7-11(12)16/h6-7,9H,4-5H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid has a molecular weight of 422.12 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63112320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).