[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C20H23NO5S — CID 8999004

IUPAC[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C20H23NO5S/c1-13-5-10-18(25-4)17(11-13)21-20(23)14(2)26-19(22)12-27-16-8-6-15(24-3)7-9-16/h5-11,14H,12H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyMBGJBDWHBDYVKM-CQSZACIVSA-N
MW389.47 g/mol
LogP3.67
Rot. Bonds8

About [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8999004) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8999004
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C20H23NO5S/c1-13-5-10-18(25-4)17(11-13)21-20(23)14(2)26-19(22)12-27-16-8-6-15(24-3)7-9-16/h5-11,14H,12H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyMBGJBDWHBDYVKM-CQSZACIVSA-N
XLogP3.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309141
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737434
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385318
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352846
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(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-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8999004) is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is MBGJBDWHBDYVKM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-5-10-18(25-4)17(11-13)21-20(23)14(2)26-19(22)12-27-16-8-6-15(24-3)7-9-16/h5-11,14H,12H2,1-4H3,(H,21,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 389.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8999004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).