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

C14H25N3O2S — CID 62403953

IUPAC5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1cc(SCCCC(C)(NC(C)C)C(=O)O)n(C)n1
InChIInChI=1S/C14H25N3O2S/c1-10(2)15-14(4,13(18)19)7-6-8-20-12-9-11(3)16-17(12)5/h9-10,15H,6-8H2,1-5H3,(H,18,19)
InChIKeyIIJSMJABDHSRIH-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.44
Rot. Bonds8

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

5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 62403953) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID62403953
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1cc(SCCCC(C)(NC(C)C)C(=O)O)n(C)n1
InChIInChI=1S/C14H25N3O2S/c1-10(2)15-14(4,13(18)19)7-6-8-20-12-9-11(3)16-17(12)5/h9-10,15H,6-8H2,1-5H3,(H,18,19)
InChIKeyIIJSMJABDHSRIH-UHFFFAOYSA-N
XLogP2.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.44
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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Related Compounds

Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
CID 55070496
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
CID 55070497
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
CID 55070541
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 55070727
4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoic acid
CID 55071110
Methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 55071111
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
CID 55071112
Methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
CID 55071159
Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
CID 55071160
5-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 55071207
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate
CID 55145522

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 62403953) is 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid is Cc1cc(SCCCC(C)(NC(C)C)C(=O)O)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is IIJSMJABDHSRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-10(2)15-14(4,13(18)19)7-6-8-20-12-9-11(3)16-17(12)5/h9-10,15H,6-8H2,1-5H3,(H,18,19).
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.44, 8 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-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 62403953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).