3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid

C11H11Br2N3O4 — CID 63112323

IUPAC3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H11Br2N3O4/c12-4-1-5(11(19)20)9(6(13)2-4)16-10(18)7(14)3-8(15)17/h1-2,7H,3,14H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyOAQYQQPGDUWDHB-UHFFFAOYSA-N
MW409.03 g/mol
LogP1.05
Rot. Bonds5

About 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid

3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (PubChem CID 63112323) has the molecular formula C11H11Br2N3O4 and a molecular weight of 409.03 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
PubChem CID63112323
Molecular FormulaC11H11Br2N3O4
Molecular Weight409.03 g/mol
Exact Mass406.91
IUPAC Name3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H11Br2N3O4/c12-4-1-5(11(19)20)9(6(13)2-4)16-10(18)7(14)3-8(15)17/h1-2,7H,3,14H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyOAQYQQPGDUWDHB-UHFFFAOYSA-N
XLogP1.05
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.03
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455
(2S)-2-amino-N-(2,4,6-tribromophenyl)pentanamide
CID 107568149
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
2-[[2-(1-aminocyclopentyl)acetyl]amino]-3,5-dibromobenzoic acid
CID 64676657

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (CID 63112323) is 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is NC(=O)CC(N)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is OAQYQQPGDUWDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O4/c12-4-1-5(11(19)20)9(6(13)2-4)16-10(18)7(14)3-8(15)17/h1-2,7H,3,14H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 409.03 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 63112323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).