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2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid

C14H23N3O2S — CID 63918882

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid
SMILESCc1cc(SCC(NC(C)C)(C(=O)O)C2CC2)n(C)n1
InChIInChI=1S/C14H23N3O2S/c1-9(2)15-14(13(18)19,11-5-6-11)8-20-12-7-10(3)16-17(12)4/h7,9,11,15H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyBLQCEGZSPUXQCH-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.05
Rot. Bonds7

About 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid

2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 63918882) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid
PubChem CID63918882
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid
SMILESCc1cc(SCC(NC(C)C)(C(=O)O)C2CC2)n(C)n1
InChIInChI=1S/C14H23N3O2S/c1-9(2)15-14(13(18)19,11-5-6-11)8-20-12-7-10(3)16-17(12)4/h7,9,11,15H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyBLQCEGZSPUXQCH-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid (CID 63918882) is 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid is Cc1cc(SCC(NC(C)C)(C(=O)O)C2CC2)n(C)n1.
What is the InChIKey of 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is BLQCEGZSPUXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-9(2)15-14(13(18)19,11-5-6-11)8-20-12-7-10(3)16-17(12)4/h7,9,11,15H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid?
2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 63918882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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