5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid

C12H21N3O2S — CID 55071207

IUPAC5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CCCSc1cc(C)nn1C)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-9-8-10(15(4)14-9)18-7-5-6-12(2,13-3)11(16)17/h8,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyIKDHNYCDKFOOMF-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.66
Rot. Bonds7

About 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid

5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid (PubChem CID 55071207) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
PubChem CID55071207
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CCCSc1cc(C)nn1C)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-9-8-10(15(4)14-9)18-7-5-6-12(2,13-3)11(16)17/h8,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyIKDHNYCDKFOOMF-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.66
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 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid (CID 55071207) is 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid is CNC(C)(CCCSc1cc(C)nn1C)C(=O)O.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
The InChIKey is IKDHNYCDKFOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9-8-10(15(4)14-9)18-7-5-6-12(2,13-3)11(16)17/h8,13H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid has a molecular weight of 271.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 55071207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).