[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate

C18H28N2O9S — CID 2728813

IUPAC[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1SC[C@@H](C(=O)N(C)C)N1C(C)=O
InChIInChI=1S/C18H28N2O9S/c1-9(21)20-13(17(26)19(5)6)8-30-18(20)15(25)16(29-12(4)24)14(28-11(3)23)7-27-10(2)22/h13-16,18,25H,7-8H2,1-6H3/t13-,14-,15+,16-,18+/m0/s1
InChIKeySUWBETGVJGEAJL-RNGZQALNSA-N
MW448.49 g/mol
LogP-0.85
Rot. Bonds8

About [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate

[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate (PubChem CID 2728813) has the molecular formula C18H28N2O9S and a molecular weight of 448.49 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
PubChem CID2728813
Molecular FormulaC18H28N2O9S
Molecular Weight448.49 g/mol
Exact Mass448.15
IUPAC Name[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1SC[C@@H](C(=O)N(C)C)N1C(C)=O
InChIInChI=1S/C18H28N2O9S/c1-9(21)20-13(17(26)19(5)6)8-30-18(20)15(25)16(29-12(4)24)14(28-11(3)23)7-27-10(2)22/h13-16,18,25H,7-8H2,1-6H3/t13-,14-,15+,16-,18+/m0/s1
InChIKeySUWBETGVJGEAJL-RNGZQALNSA-N
XLogP-0.85
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
The IUPAC name of [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate (CID 2728813) is [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate.
What is the SMILES notation for [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
The canonical SMILES for [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1SC[C@@H](C(=O)N(C)C)N1C(C)=O.
What is the InChIKey of [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
The InChIKey is SUWBETGVJGEAJL-RNGZQALNSA-N. The full InChI is InChI=1S/C18H28N2O9S/c1-9(21)20-13(17(26)19(5)6)8-30-18(20)15(25)16(29-12(4)24)14(28-11(3)23)7-27-10(2)22/h13-16,18,25H,7-8H2,1-6H3/t13-,14-,15+,16-,18+/m0/s1.
What are the key properties of [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
[(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate has a molecular weight of 448.49 g/mol, XLogP of -0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-[(2R,4R)-3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate is sourced from PubChem (CID 2728813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).