[(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate

C16H24N2O5S — CID 22789909

IUPAC[(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)[C@@H](CC(C)C)OC(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C16H24N2O5S/c1-5-6-7-22-15(21)13(8-10(2)3)23-14(20)12-9-24-16(18-12)17-11(4)19/h9-10,13H,5-8H2,1-4H3,(H,17,18,19)/t13-/m1/s1
InChIKeyBVLQYTFWGRFYQH-CYBMUJFWSA-N
MW356.44 g/mol
LogP3.02
Rot. Bonds9

About [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate

[(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 22789909) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID22789909
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name[(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)[C@@H](CC(C)C)OC(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C16H24N2O5S/c1-5-6-7-22-15(21)13(8-10(2)3)23-14(20)12-9-24-16(18-12)17-11(4)19/h9-10,13H,5-8H2,1-4H3,(H,17,18,19)/t13-/m1/s1
InChIKeyBVLQYTFWGRFYQH-CYBMUJFWSA-N
XLogP3.02
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 22789909) is [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is CCCCOC(=O)[C@@H](CC(C)C)OC(=O)c1csc(NC(C)=O)n1.
What is the InChIKey of [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is BVLQYTFWGRFYQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-5-6-7-22-15(21)13(8-10(2)3)23-14(20)12-9-24-16(18-12)17-11(4)19/h9-10,13H,5-8H2,1-4H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
[(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-butoxy-4-methyl-1-oxopentan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 22789909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).