5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid

C14H19BrN2O3 — CID 115296437

IUPAC5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
SMILESCC(C)CC(CN)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H19BrN2O3/c1-8(2)5-9(7-16)13(18)17-10-3-4-12(15)11(6-10)14(19)20/h3-4,6,8-9H,5,7,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWGWXCHGBFXGHCK-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.71
Rot. Bonds6

About 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid

5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid (PubChem CID 115296437) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
PubChem CID115296437
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
SMILESCC(C)CC(CN)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H19BrN2O3/c1-8(2)5-9(7-16)13(18)17-10-3-4-12(15)11(6-10)14(19)20/h3-4,6,8-9H,5,7,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWGWXCHGBFXGHCK-UHFFFAOYSA-N
XLogP2.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[[2-(aminomethyl)-4-methylpentanoyl]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

2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-(aminomethyl)-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 81266386
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
CID 115296327
3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
CID 115340042
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-(aminomethyl)-N-(2-bromo-4-chlorophenyl)-4-methylpentanamide
CID 81264280
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid?
The IUPAC name of 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid (CID 115296437) is 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid.
What is the SMILES notation for 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid?
The canonical SMILES for 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid is CC(C)CC(CN)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid?
The InChIKey is WGWXCHGBFXGHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)5-9(7-16)13(18)17-10-3-4-12(15)11(6-10)14(19)20/h3-4,6,8-9H,5,7,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid?
5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid is sourced from PubChem (CID 115296437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).