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

C11H12BrN3O4 — CID 115296362

IUPAC2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H12BrN3O4/c12-7-2-1-5(3-6(7)11(18)19)15-10(17)8(13)4-9(14)16/h1-3,8H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyQCTSJJYPVRVFRB-UHFFFAOYSA-N
MW330.14 g/mol
LogP0.29
Rot. Bonds5

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

2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (PubChem CID 115296362) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
PubChem CID115296362
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H12BrN3O4/c12-7-2-1-5(3-6(7)11(18)19)15-10(17)8(13)4-9(14)16/h1-3,8H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyQCTSJJYPVRVFRB-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

2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 119955848
5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
CID 115296327
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
3,5-dibromo-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 63112323
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate
CID 54728401
5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
CID 115296437
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
2-amino-N-(4-chlorophenyl)butanediamide
CID 60846546
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (CID 115296362) is 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is NC(=O)CC(N)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is QCTSJJYPVRVFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c12-7-2-1-5(3-6(7)11(18)19)15-10(17)8(13)4-9(14)16/h1-3,8H,4,13H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
2-bromo-5-[(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 2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 115296362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).