5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid

C12H15BrN2O3 — CID 115296390

IUPAC5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
SMILESCC(CN)CC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H15BrN2O3/c1-7(6-14)4-11(16)15-8-2-3-10(13)9(5-8)12(17)18/h2-3,5,7H,4,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyBZDJTMAHKCKPET-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds5

About 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid

5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid (PubChem CID 115296390) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
PubChem CID115296390
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
SMILESCC(CN)CC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H15BrN2O3/c1-7(6-14)4-11(16)15-8-2-3-10(13)9(5-8)12(17)18/h2-3,5,7H,4,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyBZDJTMAHKCKPET-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
CID 115296437
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
4-amino-3-methyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 81084171
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
4-amino-N-(4-ethylphenyl)-3-methylbutanamide
CID 81071859

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid?
The IUPAC name of 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid (CID 115296390) is 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid.
What is the SMILES notation for 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid?
The canonical SMILES for 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid is CC(CN)CC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid?
The InChIKey is BZDJTMAHKCKPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(6-14)4-11(16)15-8-2-3-10(13)9(5-8)12(17)18/h2-3,5,7H,4,6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid?
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid is sourced from PubChem (CID 115296390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).