ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate

C22H21F2NO6S — CID 59487563

IUPACethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
SMILESCCOC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)NC(C)=O
InChIInChI=1S/C22H21F2NO6S/c1-4-30-21(28)19(25-12(2)26)11-32-22(29)17-9-14(5-8-20(17)31-13(3)27)16-7-6-15(23)10-18(16)24/h5-10,19H,4,11H2,1-3H3,(H,25,26)
InChIKeyDMDGIXXCDPFSGV-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.50
Rot. Bonds8

About ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate

ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate (PubChem CID 59487563) has the molecular formula C22H21F2NO6S and a molecular weight of 465.47 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
PubChem CID59487563
Molecular FormulaC22H21F2NO6S
Molecular Weight465.47 g/mol
Exact Mass465.11
IUPAC Nameethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
SMILESCCOC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)NC(C)=O
InChIInChI=1S/C22H21F2NO6S/c1-4-30-21(28)19(25-12(2)26)11-32-22(29)17-9-14(5-8-20(17)31-13(3)27)16-7-6-15(23)10-18(16)24/h5-10,19H,4,11H2,1-3H3,(H,25,26)
InChIKeyDMDGIXXCDPFSGV-UHFFFAOYSA-N
XLogP3.50
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
CID 89132993
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 158074793
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-4-methylbenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 160556725
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 76518405
[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
CID 123935726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate (CID 59487563) is ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate is CCOC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate?
The InChIKey is DMDGIXXCDPFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO6S/c1-4-30-21(28)19(25-12(2)26)11-32-22(29)17-9-14(5-8-20(17)31-13(3)27)16-7-6-15(23)10-18(16)24/h5-10,19H,4,11H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate?
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate has a molecular weight of 465.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate is sourced from PubChem (CID 59487563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).