2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid

C13H16BrNO4 — CID 43241906

IUPAC2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C13H16BrNO4/c1-7(2)11(13(17)18)15-12(16)8-4-5-10(19-3)9(14)6-8/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyZEHGYVQQELQHTK-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.30
Rot. Bonds5

About 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid

2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 43241906) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID43241906
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C13H16BrNO4/c1-7(2)11(13(17)18)15-12(16)8-4-5-10(19-3)9(14)6-8/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyZEHGYVQQELQHTK-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic 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

(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
CID 114389789
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid (CID 43241906) is 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid is COc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is ZEHGYVQQELQHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-7(2)11(13(17)18)15-12(16)8-4-5-10(19-3)9(14)6-8/h4-7,11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43241906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).