[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C21H23NO6S — CID 8737434

IUPAC[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO6S/c1-13-4-6-17(25-3)16(10-13)22-21(24)14(2)28-20(23)12-29-15-5-7-18-19(11-15)27-9-8-26-18/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyGIPYRBKAIPUJAM-CQSZACIVSA-N
MW417.48 g/mol
LogP3.44
Rot. Bonds7

About [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 8737434) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID8737434
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO6S/c1-13-4-6-17(25-3)16(10-13)22-21(24)14(2)28-20(23)12-29-15-5-7-18-19(11-15)27-9-8-26-18/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyGIPYRBKAIPUJAM-CQSZACIVSA-N
XLogP3.44
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309141
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525030
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737452
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352846
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737413
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597294
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
CID 8979493

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 8737434) is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is GIPYRBKAIPUJAM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-13-4-6-17(25-3)16(10-13)22-21(24)14(2)28-20(23)12-29-15-5-7-18-19(11-15)27-9-8-26-18/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 417.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 8737434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).