5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid

C13H16BrNO4 — CID 62964590

IUPAC5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8(6-13(17)18)5-12(16)15-10-7-9(14)3-4-11(10)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWPWDQLOUGNMLGE-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.90
Rot. Bonds6

About 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid

5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62964590) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62964590
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8(6-13(17)18)5-12(16)15-10-7-9(14)3-4-11(10)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWPWDQLOUGNMLGE-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic 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

N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
N-(5-bromo-2-methoxyphenyl)-2-phenoxyacetamide
CID 47317656
N-(5-bromo-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 55905124
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)propanamide;hydrochloride
CID 119292528
2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62639776
N-(5-bromo-2-methoxyphenyl)octanamide
CID 60540438
N-(5-bromo-2-methoxyphenyl)pent-4-ynamide
CID 106741399
N-(5-bromo-2-hydroxyphenyl)acetamide;N-(5-bromo-2-methoxyphenyl)acetamide
CID 121410401
2-(5-bromo-2-methoxyanilino)-N-propan-2-ylpropanamide
CID 54968719

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid (CID 62964590) is 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid is COc1ccc(Br)cc1NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is WPWDQLOUGNMLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(6-13(17)18)5-12(16)15-10-7-9(14)3-4-11(10)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid?
5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).