methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate

C13H16BrNO5 — CID 43407191

IUPACmethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C13H16BrNO5/c1-8-3-4-11(9(14)5-8)20-7-12(17)15-10(6-16)13(18)19-2/h3-5,10,16H,6-7H2,1-2H3,(H,15,17)
InChIKeyGDZQRQFTLSHPQU-UHFFFAOYSA-N
MW346.18 g/mol
LogP0.79
Rot. Bonds6

About methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate (PubChem CID 43407191) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
PubChem CID43407191
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Namemethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C13H16BrNO5/c1-8-3-4-11(9(14)5-8)20-7-12(17)15-10(6-16)13(18)19-2/h3-5,10,16H,6-7H2,1-2H3,(H,15,17)
InChIKeyGDZQRQFTLSHPQU-UHFFFAOYSA-N
XLogP0.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277756
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252821
methyl (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277942
4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 43242018
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782277
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357584
2-(2-bromo-4-methylphenoxy)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 40795239
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(4-methoxyphenoxy)acetohydrazide
CID 4634264
4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
CID 103153136
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43405748

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate (CID 43407191) is methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate?
The InChIKey is GDZQRQFTLSHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-8-3-4-11(9(14)5-8)20-7-12(17)15-10(6-16)13(18)19-2/h3-5,10,16H,6-7H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate has a molecular weight of 346.18 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).