[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C23H27N3O5S — CID 24981565

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H27N3O5S/c1-14-5-7-19(8-6-14)25-21(28)13-32-16(3)23(30)31-15(2)22(29)26-20-11-9-18(10-12-20)24-17(4)27/h5-12,15-16H,13H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyFXDBXUSQKTWDAY-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.58
Rot. Bonds9

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 24981565) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID24981565
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H27N3O5S/c1-14-5-7-19(8-6-14)25-21(28)13-32-16(3)23(30)31-15(2)22(29)26-20-11-9-18(10-12-20)24-17(4)27/h5-12,15-16H,13H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyFXDBXUSQKTWDAY-UHFFFAOYSA-N
XLogP3.58
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
2,2'-oxybis[N-(4-methylphenyl)acetamide]
CID 3391212
[2-(4-Methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate
CID 2535981
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518927
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 24982863
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate
CID 8902785
[2-(4-Methylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 2537874
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 24686173
[1-(2-Methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 25162012
[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 25162901

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 24981565) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is FXDBXUSQKTWDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14-5-7-19(8-6-14)25-21(28)13-32-16(3)23(30)31-15(2)22(29)26-20-11-9-18(10-12-20)24-17(4)27/h5-12,15-16H,13H2,1-4H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 457.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 24981565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).