3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid

C13H16BrN3O4 — CID 106097988

IUPAC3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid
SMILESCC(C)(CC(N)=O)NC(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H16BrN3O4/c1-13(2,6-10(15)18)17-12(21)16-9-4-7(11(19)20)3-8(14)5-9/h3-5H,6H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyLGFYFVTYUWBMEP-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.92
Rot. Bonds5

About 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid

3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid (PubChem CID 106097988) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid
PubChem CID106097988
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid
SMILESCC(C)(CC(N)=O)NC(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H16BrN3O4/c1-13(2,6-10(15)18)17-12(21)16-9-4-7(11(19)20)3-8(14)5-9/h3-5H,6H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyLGFYFVTYUWBMEP-UHFFFAOYSA-N
XLogP1.92
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 106097726
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-[[3-(1-hydroxyethyl)phenyl]carbamoylamino]-3-methylbutanamide
CID 106098277
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
5-[(2-amino-2-oxoethyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 61187988
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid?
The IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid (CID 106097988) is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid.
What is the SMILES notation for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid?
The canonical SMILES for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid is CC(C)(CC(N)=O)NC(=O)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid?
The InChIKey is LGFYFVTYUWBMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-13(2,6-10(15)18)17-12(21)16-9-4-7(11(19)20)3-8(14)5-9/h3-5H,6H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid?
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid is sourced from PubChem (CID 106097988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).