[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

C14H16BrClN2O5 — CID 8525701

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCC(C)[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)NC(N)=O
InChIInChI=1S/C14H16BrClN2O5/c1-7(2)12(13(20)18-14(17)21)23-11(19)6-22-10-4-3-8(16)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H3,17,18,20,21)/t12-/m1/s1
InChIKeyXUAJLLBJTHKWFI-GFCCVEGCSA-N
MW407.65 g/mol
LogP2.24
Rot. Bonds6

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 8525701) has the molecular formula C14H16BrClN2O5 and a molecular weight of 407.65 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID8525701
Molecular FormulaC14H16BrClN2O5
Molecular Weight407.65 g/mol
Exact Mass405.99
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCC(C)[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)NC(N)=O
InChIInChI=1S/C14H16BrClN2O5/c1-7(2)12(13(20)18-14(17)21)23-11(19)6-22-10-4-3-8(16)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H3,17,18,20,21)/t12-/m1/s1
InChIKeyXUAJLLBJTHKWFI-GFCCVEGCSA-N
XLogP2.24
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918373
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8737778
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791151
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789289
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 8525701) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is CC(C)[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is XUAJLLBJTHKWFI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16BrClN2O5/c1-7(2)12(13(20)18-14(17)21)23-11(19)6-22-10-4-3-8(16)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H3,17,18,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 407.65 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 8525701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).