[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate

C15H19BrClNO5 — CID 8942559

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate
SMILESCOCCNC(=O)[C@H](C)OC(=O)COc1c(C)cc(Br)cc1Cl
InChIInChI=1S/C15H19BrClNO5/c1-9-6-11(16)7-12(17)14(9)22-8-13(19)23-10(2)15(20)18-4-5-21-3/h6-7,10H,4-5,8H2,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyUOAQNVIZDYAISD-JTQLQIEISA-N
MW408.68 g/mol
LogP2.48
Rot. Bonds8

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate (PubChem CID 8942559) has the molecular formula C15H19BrClNO5 and a molecular weight of 408.68 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate
PubChem CID8942559
Molecular FormulaC15H19BrClNO5
Molecular Weight408.68 g/mol
Exact Mass407.01
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate
SMILESCOCCNC(=O)[C@H](C)OC(=O)COc1c(C)cc(Br)cc1Cl
InChIInChI=1S/C15H19BrClNO5/c1-9-6-11(16)7-12(17)14(9)22-8-13(19)23-10(2)15(20)18-4-5-21-3/h6-7,10H,4-5,8H2,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyUOAQNVIZDYAISD-JTQLQIEISA-N
XLogP2.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate with MolForge

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Related Compounds

2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 9480027
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 87160018
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283
2-[[2-(4-bromo-2-chloro-6-methylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163241
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7233561
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(3,4-dimethoxyphenyl)ethanone
CID 7233520
3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43516100
2-(4-bromo-2-chloro-6-methylphenoxy)-1-cyclopropylethanone
CID 63903259
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631415

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate (CID 8942559) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate is COCCNC(=O)[C@H](C)OC(=O)COc1c(C)cc(Br)cc1Cl.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate?
The InChIKey is UOAQNVIZDYAISD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19BrClNO5/c1-9-6-11(16)7-12(17)14(9)22-8-13(19)23-10(2)15(20)18-4-5-21-3/h6-7,10H,4-5,8H2,1-3H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate has a molecular weight of 408.68 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate is sourced from PubChem (CID 8942559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).