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'}

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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).