methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate

C11H19N3O2S — CID 55071111

IUPACmethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCSc1cc(C)nn1C
InChIInChI=1S/C11H19N3O2S/c1-8-7-9(14(3)13-8)17-6-5-11(2,12)10(15)16-4/h7H,5-6,12H2,1-4H3
InChIKeyXOFQZNFTFVIELB-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.10
Rot. Bonds5

About methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate

methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate (PubChem CID 55071111) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
PubChem CID55071111
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCSc1cc(C)nn1C
InChIInChI=1S/C11H19N3O2S/c1-8-7-9(14(3)13-8)17-6-5-11(2,12)10(15)16-4/h7H,5-6,12H2,1-4H3
InChIKeyXOFQZNFTFVIELB-UHFFFAOYSA-N
XLogP1.10
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
The IUPAC name of methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate (CID 55071111) is methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate is COC(=O)C(C)(N)CCSc1cc(C)nn1C.
What is the InChIKey of methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
The InChIKey is XOFQZNFTFVIELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-7-9(14(3)13-8)17-6-5-11(2,12)10(15)16-4/h7H,5-6,12H2,1-4H3.
What are the key properties of methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate has a molecular weight of 257.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate is sourced from PubChem (CID 55071111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).