methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate

C15H26N2O3S2 — CID 21054030

IUPACmethyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1CC2(CN1C(=O)C(N)C(C)(C)C)SCCCS2
InChIInChI=1S/C15H26N2O3S2/c1-14(2,3)11(16)12(18)17-9-15(21-6-5-7-22-15)8-10(17)13(19)20-4/h10-11H,5-9,16H2,1-4H3
InChIKeyNLILDLGPWSWHBV-UHFFFAOYSA-N
MW346.52 g/mol
LogP1.70
Rot. Bonds2

About methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate

methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 21054030) has the molecular formula C15H26N2O3S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID21054030
Molecular FormulaC15H26N2O3S2
Molecular Weight346.52 g/mol
Exact Mass346.14
IUPAC Namemethyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1CC2(CN1C(=O)C(N)C(C)(C)C)SCCCS2
InChIInChI=1S/C15H26N2O3S2/c1-14(2,3)11(16)12(18)17-9-15(21-6-5-7-22-15)8-10(17)13(19)20-4/h10-11H,5-9,16H2,1-4H3
InChIKeyNLILDLGPWSWHBV-UHFFFAOYSA-N
XLogP1.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate (CID 21054030) is methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate is COC(=O)C1CC2(CN1C(=O)C(N)C(C)(C)C)SCCCS2.
What is the InChIKey of methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is NLILDLGPWSWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S2/c1-14(2,3)11(16)12(18)17-9-15(21-6-5-7-22-15)8-10(17)13(19)20-4/h10-11H,5-9,16H2,1-4H3.
What are the key properties of methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate?
methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-3,3-dimethylbutanoyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 21054030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).