3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid

C18H23N3O3 — CID 122107272

IUPAC3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)CC(C)C)ccc1-n1cccn1
InChIInChI=1S/C18H23N3O3/c1-13(2)12-20(10-7-17(22)23)18(24)15-5-6-16(14(3)11-15)21-9-4-8-19-21/h4-6,8-9,11,13H,7,10,12H2,1-3H3,(H,22,23)
InChIKeyAUEJNRHIRFBXSR-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.75
Rot. Bonds7

About 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid

3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid (PubChem CID 122107272) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
PubChem CID122107272
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)CC(C)C)ccc1-n1cccn1
InChIInChI=1S/C18H23N3O3/c1-13(2)12-20(10-7-17(22)23)18(24)15-5-6-16(14(3)11-15)21-9-4-8-19-21/h4-6,8-9,11,13H,7,10,12H2,1-3H3,(H,22,23)
InChIKeyAUEJNRHIRFBXSR-UHFFFAOYSA-N
XLogP2.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119193255
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516451
3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120516436
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119173243
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
4-amino-N-[2-(dimethylamino)ethyl]-3-methyl-N-(2-methylpropyl)benzamide
CID 60954175
3-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]-2-(oxan-4-yl)propanoic acid
CID 122109131
2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
CID 63072381

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid (CID 122107272) is 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)CC(C)C)ccc1-n1cccn1.
What is the InChIKey of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The InChIKey is AUEJNRHIRFBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(2)12-20(10-7-17(22)23)18(24)15-5-6-16(14(3)11-15)21-9-4-8-19-21/h4-6,8-9,11,13H,7,10,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid?
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 122107272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).