[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

C20H22BrNO3 — CID 8954529

IUPAC[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-13-10-11-17(16(21)12-13)22-18(23)14(2)25-19(24)20(3,4)15-8-6-5-7-9-15/h5-12,14H,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyOYZLEPOCKARWTJ-CQSZACIVSA-N
MW404.30 g/mol
LogP4.61
Rot. Bonds5

About [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (PubChem CID 8954529) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
PubChem CID8954529
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-13-10-11-17(16(21)12-13)22-18(23)14(2)25-19(24)20(3,4)15-8-6-5-7-9-15/h5-12,14H,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyOYZLEPOCKARWTJ-CQSZACIVSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954453
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984660
N-(2-bromo-4-methylphenyl)-2-(4-phenylphenoxy)propanamide
CID 2969056
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954536
N-(2-bromo-4-methylphenyl)-2,2-diphenylacetamide
CID 1001609
N-(2-bromo-4-tert-butylphenyl)-2-phenoxypropanamide
CID 53268387
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382412
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272
[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172449
N-(2-bromo-4-methylphenyl)-2-(dimethylamino)-2-phenylacetamide
CID 110426047
(2R)-N-(2-bromophenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 837584

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (CID 8954529) is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)c(Br)c1.
What is the InChIKey of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The InChIKey is OYZLEPOCKARWTJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-13-10-11-17(16(21)12-13)22-18(23)14(2)25-19(24)20(3,4)15-8-6-5-7-9-15/h5-12,14H,1-4H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate has a molecular weight of 404.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8954529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).