(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

C11H17N3O3 — CID 28789309

IUPAC(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-8(2)10(11(16)17)13-9(15)4-7-14-6-3-5-12-14/h3,5-6,8,10H,4,7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyLFJGBQQCUINOIJ-SNVBAGLBSA-N
MW239.27 g/mol
LogP0.50
Rot. Bonds6

About (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (PubChem CID 28789309) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
PubChem CID28789309
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-8(2)10(11(16)17)13-9(15)4-7-14-6-3-5-12-14/h3,5-6,8,10H,4,7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyLFJGBQQCUINOIJ-SNVBAGLBSA-N
XLogP0.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (CID 28789309) is (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is CC(C)[C@@H](NC(=O)CCn1cccn1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The InChIKey is LFJGBQQCUINOIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)10(11(16)17)13-9(15)4-7-14-6-3-5-12-14/h3,5-6,8,10H,4,7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
(2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 28789309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).