[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate

C19H18BrNO5S — CID 40854895

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18BrNO5S/c1-12(26-18(22)11-27-15-5-2-13(20)3-6-15)19(23)21-14-4-7-16-17(10-14)25-9-8-24-16/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyMKQAYGXFBDMCKN-LBPRGKRZSA-N
MW452.33 g/mol
LogP3.88
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 40854895) has the molecular formula C19H18BrNO5S and a molecular weight of 452.33 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID40854895
Molecular FormulaC19H18BrNO5S
Molecular Weight452.33 g/mol
Exact Mass451.01
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18BrNO5S/c1-12(26-18(22)11-27-15-5-2-13(20)3-6-15)19(23)21-14-4-7-16-17(10-14)25-9-8-24-16/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyMKQAYGXFBDMCKN-LBPRGKRZSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 4856503
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737452
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525030
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737434
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42983831
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885920
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893768

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate (CID 40854895) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate is C[C@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is MKQAYGXFBDMCKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18BrNO5S/c1-12(26-18(22)11-27-15-5-2-13(20)3-6-15)19(23)21-14-4-7-16-17(10-14)25-9-8-24-16/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 452.33 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 40854895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).