2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid

C22H31N3O3 — CID 119201652

IUPAC2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CCc1c(C)nn(CC(C)C)c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H31N3O3/c1-6-22(21(27)28,18-10-8-7-9-11-18)23-20(26)13-12-19-16(4)24-25(17(19)5)14-15(2)3/h7-11,15H,6,12-14H2,1-5H3,(H,23,26)(H,27,28)
InChIKeyWDXLGUNELQZGKK-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.59
Rot. Bonds9

About 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid

2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid (PubChem CID 119201652) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid
PubChem CID119201652
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CCc1c(C)nn(CC(C)C)c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H31N3O3/c1-6-22(21(27)28,18-10-8-7-9-11-18)23-20(26)13-12-19-16(4)24-25(17(19)5)14-15(2)3/h7-11,15H,6,12-14H2,1-5H3,(H,23,26)(H,27,28)
InChIKeyWDXLGUNELQZGKK-UHFFFAOYSA-N
XLogP3.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 119570899
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119570898
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylcyclobutyl)propanamide
CID 51273239
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201944
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
N-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37314274
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]propanamide
CID 52663082
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-(2-methylphenyl)propanamide
CID 52564198
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-ethylphenyl)propanamide
CID 8530903
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
CID 55798683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid?
The IUPAC name of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid (CID 119201652) is 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid is CCC(NC(=O)CCc1c(C)nn(CC(C)C)c1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid?
The InChIKey is WDXLGUNELQZGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-22(21(27)28,18-10-8-7-9-11-18)23-20(26)13-12-19-16(4)24-25(17(19)5)14-15(2)3/h7-11,15H,6,12-14H2,1-5H3,(H,23,26)(H,27,28).
What are the key properties of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid?
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid has a molecular weight of 385.51 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).