methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate

C15H27NO3S2 — CID 90782706

IUPACmethyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate
SMILESCOC(=O)C1(C(CC(C)C)NC(=O)C(C)(C)C)SCCS1
InChIInChI=1S/C15H27NO3S2/c1-10(2)9-11(16-12(17)14(3,4)5)15(13(18)19-6)20-7-8-21-15/h10-11H,7-9H2,1-6H3,(H,16,17)
InChIKeyJMPHTKCVGGSWBB-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate

methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate (PubChem CID 90782706) has the molecular formula C15H27NO3S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate
PubChem CID90782706
Molecular FormulaC15H27NO3S2
Molecular Weight333.52 g/mol
Exact Mass333.14
IUPAC Namemethyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate
SMILESCOC(=O)C1(C(CC(C)C)NC(=O)C(C)(C)C)SCCS1
InChIInChI=1S/C15H27NO3S2/c1-10(2)9-11(16-12(17)14(3,4)5)15(13(18)19-6)20-7-8-21-15/h10-11H,7-9H2,1-6H3,(H,16,17)
InChIKeyJMPHTKCVGGSWBB-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate (CID 90782706) is methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate is COC(=O)C1(C(CC(C)C)NC(=O)C(C)(C)C)SCCS1.
What is the InChIKey of methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is JMPHTKCVGGSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S2/c1-10(2)9-11(16-12(17)14(3,4)5)15(13(18)19-6)20-7-8-21-15/h10-11H,7-9H2,1-6H3,(H,16,17).
What are the key properties of methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate?
methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 333.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2-dimethylpropanoylamino)-3-methylbutyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 90782706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).