3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid

C14H23N3O3 — CID 43170407

IUPAC3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H23N3O3/c1-8(2)13(14(19)20)15-12(18)7-6-11-9(3)16-17(5)10(11)4/h8,13H,6-7H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyIUFUFFWBYKTIBF-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.19
Rot. Bonds6

About 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid

3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (PubChem CID 43170407) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
PubChem CID43170407
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H23N3O3/c1-8(2)13(14(19)20)15-12(18)7-6-11-9(3)16-17(5)10(11)4/h8,13H,6-7H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyIUFUFFWBYKTIBF-UHFFFAOYSA-N
XLogP1.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (CID 43170407) is 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is Cc1nn(C)c(C)c1CCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is IUFUFFWBYKTIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)13(14(19)20)15-12(18)7-6-11-9(3)16-17(5)10(11)4/h8,13H,6-7H2,1-5H3,(H,15,18)(H,19,20).
What are the key properties of 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43170407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).