4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid

C14H18BrNO5 — CID 103153136

IUPAC4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)COc1ccc(C)cc1Br)CC(=O)O
InChIInChI=1S/C14H18BrNO5/c1-9-3-4-12(11(15)5-9)21-8-13(17)16-7-10(20-2)6-14(18)19/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPARNQZVIQLWUMG-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.74
Rot. Bonds8

About 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid

4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid (PubChem CID 103153136) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
PubChem CID103153136
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)COc1ccc(C)cc1Br)CC(=O)O
InChIInChI=1S/C14H18BrNO5/c1-9-3-4-12(11(15)5-9)21-8-13(17)16-7-10(20-2)6-14(18)19/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPARNQZVIQLWUMG-UHFFFAOYSA-N
XLogP1.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid with MolForge

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Related Compounds

3-methoxy-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
CID 103152460
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 43242018
(2R)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-methoxy-2-phenylacetohydrazide
CID 40572245
methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43407191
2-(2-bromo-4-methylphenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636543
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium
CID 2184742
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252821
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(4-methoxyphenoxy)acetohydrazide
CID 4634264
5-methyl-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 45304092
2-(2-bromo-4-methylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 744767
4-[[2-(3-ethylphenoxy)acetyl]amino]-3-methoxybutanoic acid
CID 103152454

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid (CID 103153136) is 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)COc1ccc(C)cc1Br)CC(=O)O.
What is the InChIKey of 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid?
The InChIKey is PARNQZVIQLWUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-9-3-4-12(11(15)5-9)21-8-13(17)16-7-10(20-2)6-14(18)19/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid?
4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid has a molecular weight of 360.20 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).