[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C20H22BrNO4 — CID 8985722

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO4/c1-13(2)25-12-15-4-6-16(7-5-15)20(24)26-14(3)19(23)22-18-10-8-17(21)9-11-18/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyXHYVHYNQSZBNFT-AWEZNQCLSA-N
MW420.30 g/mol
LogP4.56
Rot. Bonds7

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985722) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985722
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO4/c1-13(2)25-12-15-4-6-16(7-5-15)20(24)26-14(3)19(23)22-18-10-8-17(21)9-11-18/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyXHYVHYNQSZBNFT-AWEZNQCLSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-yloxymethyl)benzamide
CID 30865071
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 8985722) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is XHYVHYNQSZBNFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(2)25-12-15-4-6-16(7-5-15)20(24)26-14(3)19(23)22-18-10-8-17(21)9-11-18/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 420.30 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).