[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C21H22FNO5S — CID 9458262

IUPAC[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](NC(=O)COC(=O)CCSc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22FNO5S/c1-14(15-2-7-18-19(12-15)27-10-9-26-18)23-20(24)13-28-21(25)8-11-29-17-5-3-16(22)4-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyZWRMKPBMRIWKBQ-AWEZNQCLSA-N
MW419.47 g/mol
LogP3.50
Rot. Bonds8

About [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 9458262) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID9458262
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](NC(=O)COC(=O)CCSc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22FNO5S/c1-14(15-2-7-18-19(12-15)27-10-9-26-18)23-20(24)13-28-21(25)8-11-29-17-5-3-16(22)4-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyZWRMKPBMRIWKBQ-AWEZNQCLSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667457
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956413
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664258
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 84965306
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841039
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 9458262) is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is C[C@H](NC(=O)COC(=O)CCSc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is ZWRMKPBMRIWKBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-14(15-2-7-18-19(12-15)27-10-9-26-18)23-20(24)13-28-21(25)8-11-29-17-5-3-16(22)4-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 419.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 9458262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).