[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

C15H19BrClNO4 — CID 8737778

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C15H19BrClNO4/c1-9(14(20)18-15(2,3)4)22-13(19)8-21-12-6-5-10(17)7-11(12)16/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeySRWYPKNJMUYEPJ-VIFPVBQESA-N
MW392.68 g/mol
LogP3.33
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 8737778) has the molecular formula C15H19BrClNO4 and a molecular weight of 392.68 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID8737778
Molecular FormulaC15H19BrClNO4
Molecular Weight392.68 g/mol
Exact Mass391.02
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C15H19BrClNO4/c1-9(14(20)18-15(2,3)4)22-13(19)8-21-12-6-5-10(17)7-11(12)16/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeySRWYPKNJMUYEPJ-VIFPVBQESA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525701
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738647
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145707
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132728782
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3354989
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-2-methylpropanamide
CID 56819453
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764675

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 8737778) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is C[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is SRWYPKNJMUYEPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19BrClNO4/c1-9(14(20)18-15(2,3)4)22-13(19)8-21-12-6-5-10(17)7-11(12)16/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 392.68 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 8737778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).