methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate

C19H27NO11S — CID 2825782

IUPACmethyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O
InChIInChI=1S/C19H27NO11S/c1-9(21)20-14(19(26)27-6)8-32-18(20)17(31-13(5)25)16(30-12(4)24)15(29-11(3)23)7-28-10(2)22/h14-18H,7-8H2,1-6H3/t14-,15+,16+,17-,18-/m0/s1
InChIKeyWXEUINBQJQHTDK-PNKHAZJDSA-N
MW477.49 g/mol
LogP-0.19
Rot. Bonds9

About methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate

methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 2825782) has the molecular formula C19H27NO11S and a molecular weight of 477.49 g/mol. Its IUPAC name is methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate
PubChem CID2825782
Molecular FormulaC19H27NO11S
Molecular Weight477.49 g/mol
Exact Mass477.13
IUPAC Namemethyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O
InChIInChI=1S/C19H27NO11S/c1-9(21)20-14(19(26)27-6)8-32-18(20)17(31-13(5)25)16(30-12(4)24)15(29-11(3)23)7-28-10(2)22/h14-18H,7-8H2,1-6H3/t14-,15+,16+,17-,18-/m0/s1
InChIKeyWXEUINBQJQHTDK-PNKHAZJDSA-N
XLogP-0.19
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate (CID 2825782) is methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CS[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O.
What is the InChIKey of methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is WXEUINBQJQHTDK-PNKHAZJDSA-N. The full InChI is InChI=1S/C19H27NO11S/c1-9(21)20-14(19(26)27-6)8-32-18(20)17(31-13(5)25)16(30-12(4)24)15(29-11(3)23)7-28-10(2)22/h14-18H,7-8H2,1-6H3/t14-,15+,16+,17-,18-/m0/s1.
What are the key properties of methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate?
methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 477.49 g/mol, XLogP of -0.19, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 2825782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).