[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

C19H19Br2NO3 — CID 2089813

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br)c1ccccc1
InChIInChI=1S/C19H19Br2NO3/c1-3-14(13-7-5-4-6-8-13)19(24)25-11-17(23)22-18-15(20)9-12(2)10-16(18)21/h4-10,14H,3,11H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyXQDNXTVTIJBMIO-AWEZNQCLSA-N
MW469.17 g/mol
LogP5.20
Rot. Bonds6

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 2089813) has the molecular formula C19H19Br2NO3 and a molecular weight of 469.17 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID2089813
Molecular FormulaC19H19Br2NO3
Molecular Weight469.17 g/mol
Exact Mass466.97
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br)c1ccccc1
InChIInChI=1S/C19H19Br2NO3/c1-3-14(13-7-5-4-6-8-13)19(24)25-11-17(23)22-18-15(20)9-12(2)10-16(18)21/h4-10,14H,3,11H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyXQDNXTVTIJBMIO-AWEZNQCLSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-hydroxy-2-phenylacetate
CID 16798756
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 2566739
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2359880
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336461
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 2089813) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br)c1ccccc1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is XQDNXTVTIJBMIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19Br2NO3/c1-3-14(13-7-5-4-6-8-13)19(24)25-11-17(23)22-18-15(20)9-12(2)10-16(18)21/h4-10,14H,3,11H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 469.17 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 2089813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).