4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid

C11H16N4O4 — CID 158930446

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1nncnn1)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-11(2,3)19-9(16)5-7(10(17)18)4-8-14-12-6-13-15-8/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyJIZGRBVQYMJJCL-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.24
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid

4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid (PubChem CID 158930446) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
PubChem CID158930446
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1nncnn1)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-11(2,3)19-9(16)5-7(10(17)18)4-8-14-12-6-13-15-8/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyJIZGRBVQYMJJCL-UHFFFAOYSA-N
XLogP0.24
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid with MolForge

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
CID 67209286
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162411995
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 146584073
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
(2R)-2-[(1-methyl-6-oxo-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 146596499
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid (CID 158930446) is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid is CC(C)(C)OC(=O)CC(Cc1nncnn1)C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid?
The InChIKey is JIZGRBVQYMJJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-11(2,3)19-9(16)5-7(10(17)18)4-8-14-12-6-13-15-8/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid?
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid is sourced from PubChem (CID 158930446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).