methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate

C22H21F2NO7S — CID 59487661

IUPACmethyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCCOC(=O)[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC)NC(C)=O
InChIInChI=1S/C22H21F2NO7S/c1-4-31-21(28)18(25-12(2)26)11-33-22(29)32-19-8-5-13(9-16(19)20(27)30-3)15-7-6-14(23)10-17(15)24/h5-10,18H,4,11H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyPZXSSAZFMZBSAD-SFHVURJKSA-N
MW481.47 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate

methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate (PubChem CID 59487661) has the molecular formula C22H21F2NO7S and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
PubChem CID59487661
Molecular FormulaC22H21F2NO7S
Molecular Weight481.47 g/mol
Exact Mass481.10
IUPAC Namemethyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
SMILESCCOC(=O)[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC)NC(C)=O
InChIInChI=1S/C22H21F2NO7S/c1-4-31-21(28)18(25-12(2)26)11-33-22(29)32-19-8-5-13(9-16(19)20(27)30-3)15-7-6-14(23)10-17(15)24/h5-10,18H,4,11H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyPZXSSAZFMZBSAD-SFHVURJKSA-N
XLogP3.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate with MolForge

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Related Compounds

[2-(2-Methoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 24983006
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 24819854
methyl (2S)-2-[[2-[(8-methoxy-1,4-dioxo-2-naphthyl)sulfanyl]acetyl]amino]propanoate
CID 118705822
methyl (2S)-2-[[2-[(8-methoxy-3-methyl-1,4-dioxo-2-naphthyl)sulfanyl]acetyl]amino]propanoate
CID 118707206
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 3483169
2-(Diethylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
CID 23336361
methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
CID 44516257
ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
CID 44516258
(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoic acid
CID 44516259
ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
CID 44516576
methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
CID 44516577
(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid
CID 44516578

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
The IUPAC name of methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate (CID 59487661) is methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate.
What is the SMILES notation for methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
The canonical SMILES for methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate is CCOC(=O)[C@H](CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OC)NC(C)=O.
What is the InChIKey of methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
The InChIKey is PZXSSAZFMZBSAD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2NO7S/c1-4-31-21(28)18(25-12(2)26)11-33-22(29)32-19-8-5-13(9-16(19)20(27)30-3)15-7-6-14(23)10-17(15)24/h5-10,18H,4,11H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate has a molecular weight of 481.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 59487661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).