(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

C12H19N3O3 — CID 113353064

IUPAC(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-12(2,3)10(11(17)18)14-9(16)5-8-15-7-4-6-13-15/h4,6-7,10H,5,8H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeySZMSPMOVHPFTSH-JTQLQIEISA-N
MW253.30 g/mol
LogP0.89
Rot. Bonds5

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

(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (PubChem CID 113353064) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
PubChem CID113353064
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-12(2,3)10(11(17)18)14-9(16)5-8-15-7-4-6-13-15/h4,6-7,10H,5,8H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeySZMSPMOVHPFTSH-JTQLQIEISA-N
XLogP0.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (CID 113353064) is (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is CC(C)(C)[C@@H](NC(=O)CCn1cccn1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The InChIKey is SZMSPMOVHPFTSH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)10(11(17)18)14-9(16)5-8-15-7-4-6-13-15/h4,6-7,10H,5,8H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 113353064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).