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

C11H12BrN3O4 — CID 107813544

IUPAC4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H12BrN3O4/c12-6-2-1-5(11(18)19)3-8(6)15-10(17)7(13)4-9(14)16/h1-3,7H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeySEYXUPKRJLSTKM-UHFFFAOYSA-N
MW330.14 g/mol
LogP0.29
Rot. Bonds5

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

4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (PubChem CID 107813544) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
PubChem CID107813544
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H12BrN3O4/c12-6-2-1-5(11(18)19)3-8(6)15-10(17)7(13)4-9(14)16/h1-3,7H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeySEYXUPKRJLSTKM-UHFFFAOYSA-N
XLogP0.29
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
CID 107813538
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
2-amino-N-(5-carbamoyl-2-chlorophenyl)butanediamide
CID 60847978
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (CID 107813544) is 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is NC(=O)CC(N)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is SEYXUPKRJLSTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c12-6-2-1-5(11(18)19)3-8(6)15-10(17)7(13)4-9(14)16/h1-3,7H,4,13H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 330.14 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 107813544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).