3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate

C21H31NO4S — CID 15698709

IUPAC3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCCCC[C@H]1S[C@H](C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H31NO4S/c1-6-7-13-16-17(18(23)25-5)22(19(27-16)21(2,3)4)20(24)26-14-15-11-9-8-10-12-15/h8-12,16-17,19H,6-7,13-14H2,1-5H3/t16-,17+,19-/m1/s1
InChIKeyWOYHGVSDHBQAGX-ZIFCJYIRSA-N
MW393.55 g/mol
LogP4.84
Rot. Bonds6

About 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate

3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 15698709) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID15698709
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCCCC[C@H]1S[C@H](C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H31NO4S/c1-6-7-13-16-17(18(23)25-5)22(19(27-16)21(2,3)4)20(24)26-14-15-11-9-8-10-12-15/h8-12,16-17,19H,6-7,13-14H2,1-5H3/t16-,17+,19-/m1/s1
InChIKeyWOYHGVSDHBQAGX-ZIFCJYIRSA-N
XLogP4.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate (CID 15698709) is 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate is CCCC[C@H]1S[C@H](C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is WOYHGVSDHBQAGX-ZIFCJYIRSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-6-7-13-16-17(18(23)25-5)22(19(27-16)21(2,3)4)20(24)26-14-15-11-9-8-10-12-15/h8-12,16-17,19H,6-7,13-14H2,1-5H3/t16-,17+,19-/m1/s1.
What are the key properties of 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate?
3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 393.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 15698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).