2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid

C11H17N3O2S — CID 55054233

IUPAC2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
SMILESCc1ccnc(SCCCC(C)(N)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-8-4-6-13-10(14-8)17-7-3-5-11(2,12)9(15)16/h4,6H,3,5,7,12H2,1-2H3,(H,15,16)
InChIKeyLFEJSWHJUHLSCH-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.46
Rot. Bonds6

About 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid

2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid (PubChem CID 55054233) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
PubChem CID55054233
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
SMILESCc1ccnc(SCCCC(C)(N)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-8-4-6-13-10(14-8)17-7-3-5-11(2,12)9(15)16/h4,6H,3,5,7,12H2,1-2H3,(H,15,16)
InChIKeyLFEJSWHJUHLSCH-UHFFFAOYSA-N
XLogP1.46
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The IUPAC name of 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid (CID 55054233) is 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid is Cc1ccnc(SCCCC(C)(N)C(=O)O)n1.
What is the InChIKey of 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The InChIKey is LFEJSWHJUHLSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8-4-6-13-10(14-8)17-7-3-5-11(2,12)9(15)16/h4,6H,3,5,7,12H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid is sourced from PubChem (CID 55054233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).