2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid

C10H17N3O2S — CID 62403777

IUPAC2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
SMILESCc1cc(SCCC(C)(N)C(=O)O)n(C)n1
InChIInChI=1S/C10H17N3O2S/c1-7-6-8(13(3)12-7)16-5-4-10(2,11)9(14)15/h6H,4-5,11H2,1-3H3,(H,14,15)
InChIKeyHKQJWRNPUAJVIT-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.01
Rot. Bonds5

About 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid

2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid (PubChem CID 62403777) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
PubChem CID62403777
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
SMILESCc1cc(SCCC(C)(N)C(=O)O)n(C)n1
InChIInChI=1S/C10H17N3O2S/c1-7-6-8(13(3)12-7)16-5-4-10(2,11)9(14)15/h6H,4-5,11H2,1-3H3,(H,14,15)
InChIKeyHKQJWRNPUAJVIT-UHFFFAOYSA-N
XLogP1.01
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid (CID 62403777) is 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid is Cc1cc(SCCC(C)(N)C(=O)O)n(C)n1.
What is the InChIKey of 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
The InChIKey is HKQJWRNPUAJVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-7-6-8(13(3)12-7)16-5-4-10(2,11)9(14)15/h6H,4-5,11H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid?
2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid has a molecular weight of 243.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 62403777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).