methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate

C13H20N2O2S — CID 102925738

IUPACmethyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCSc1cc(C)cc(C)n1
InChIInChI=1S/C13H20N2O2S/c1-9-7-10(2)15-11(8-9)18-6-5-13(3,14)12(16)17-4/h7-8H,5-6,14H2,1-4H3
InChIKeyZIZPUBXTWBCBRA-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate

methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate (PubChem CID 102925738) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
PubChem CID102925738
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCSc1cc(C)cc(C)n1
InChIInChI=1S/C13H20N2O2S/c1-9-7-10(2)15-11(8-9)18-6-5-13(3,14)12(16)17-4/h7-8H,5-6,14H2,1-4H3
InChIKeyZIZPUBXTWBCBRA-UHFFFAOYSA-N
XLogP2.07
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate?
The IUPAC name of methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate (CID 102925738) is methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate.
What is the SMILES notation for methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate?
The canonical SMILES for methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate is COC(=O)C(C)(N)CCSc1cc(C)cc(C)n1.
What is the InChIKey of methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate?
The InChIKey is ZIZPUBXTWBCBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-7-10(2)15-11(8-9)18-6-5-13(3,14)12(16)17-4/h7-8H,5-6,14H2,1-4H3.
What are the key properties of methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate?
methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate has a molecular weight of 268.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate is sourced from PubChem (CID 102925738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).