2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid

C18H29N3O4 — CID 119211197

IUPAC2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(CC(=O)O)C1CCOCC1
InChIInChI=1S/C18H29N3O4/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20(11-18(23)24)15-5-7-25-8-6-15/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyGHYXBSSXVGKJQZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.79
Rot. Bonds7

About 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid

2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 119211197) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
PubChem CID119211197
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(CC(=O)O)C1CCOCC1
InChIInChI=1S/C18H29N3O4/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20(11-18(23)24)15-5-7-25-8-6-15/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyGHYXBSSXVGKJQZ-UHFFFAOYSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid (CID 119211197) is 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid is Cc1nn(CC(C)C)c(C)c1CC(=O)N(CC(=O)O)C1CCOCC1.
What is the InChIKey of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is GHYXBSSXVGKJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20(11-18(23)24)15-5-7-25-8-6-15/h12,15H,5-11H2,1-4H3,(H,23,24).
What are the key properties of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).