2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid

C11H17N3O2S — CID 55057565

IUPAC2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid
SMILESCc1cc(C)nc(SCCC(C)(N)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7-6-8(2)14-10(13-7)17-5-4-11(3,12)9(15)16/h6H,4-5,12H2,1-3H3,(H,15,16)
InChIKeyXZINCXXLZCDVNY-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.38
Rot. Bonds5

About 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid

2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid (PubChem CID 55057565) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid
PubChem CID55057565
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid
SMILESCc1cc(C)nc(SCCC(C)(N)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7-6-8(2)14-10(13-7)17-5-4-11(3,12)9(15)16/h6H,4-5,12H2,1-3H3,(H,15,16)
InChIKeyXZINCXXLZCDVNY-UHFFFAOYSA-N
XLogP1.38
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid (CID 55057565) is 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid is Cc1cc(C)nc(SCCC(C)(N)C(=O)O)n1.
What is the InChIKey of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid?
The InChIKey is XZINCXXLZCDVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-6-8(2)14-10(13-7)17-5-4-11(3,12)9(15)16/h6H,4-5,12H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid?
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 55057565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).