4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid

C12H13BrN2O5 — CID 115368589

IUPAC4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-20-9-4-6(13)2-3-7(9)11(17)15-8(12(18)19)5-10(14)16/h2-4,8H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyNCRBEDLISHQNSJ-UHFFFAOYSA-N
MW345.15 g/mol
LogP0.52
Rot. Bonds6

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

4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid (PubChem CID 115368589) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
PubChem CID115368589
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(Br)ccc1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-20-9-4-6(13)2-3-7(9)11(17)15-8(12(18)19)5-10(14)16/h2-4,8H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyNCRBEDLISHQNSJ-UHFFFAOYSA-N
XLogP0.52
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic 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-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 43357181
(2S)-4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 63715560
4-amino-2-[(3-methoxypyridine-4-carbonyl)amino]-4-oxobutanoic acid
CID 105063070
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 113295975
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
4-bromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methoxybenzamide
CID 106350244

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid (CID 115368589) is 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid is COc1cc(Br)ccc1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is NCRBEDLISHQNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-20-9-4-6(13)2-3-7(9)11(17)15-8(12(18)19)5-10(14)16/h2-4,8H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 345.15 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115368589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).