2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid

C14H21N3O4 — CID 79262253

IUPAC2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
SMILESCc1nn(C)c(=O)c(C(=O)N(CC(=O)O)C(C)(C)C)c1C
InChIInChI=1S/C14H21N3O4/c1-8-9(2)15-16(6)12(20)11(8)13(21)17(7-10(18)19)14(3,4)5/h7H2,1-6H3,(H,18,19)
InChIKeyHREBYIYBGPIKAJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.72
Rot. Bonds3

About 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid

2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid (PubChem CID 79262253) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
PubChem CID79262253
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
SMILESCc1nn(C)c(=O)c(C(=O)N(CC(=O)O)C(C)(C)C)c1C
InChIInChI=1S/C14H21N3O4/c1-8-9(2)15-16(6)12(20)11(8)13(21)17(7-10(18)19)14(3,4)5/h7H2,1-6H3,(H,18,19)
InChIKeyHREBYIYBGPIKAJ-UHFFFAOYSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid
CID 62827245
N-(2-hydroxyethyl)-N,2,5,6-tetramethyl-3-oxopyridazine-4-carboxamide
CID 54879576
2-[tert-butyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79266236
4-methyl-4-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]pentanoic acid
CID 62044160
N-(2-hydroxyethyl)-2,5,6-trimethyl-3-oxo-N-propan-2-ylpyridazine-4-carboxamide
CID 43572955
N-butyl-N-(2-hydroxyethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 61447846
N-(2,3-dihydroxy-2-methylpropyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 66169014
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526397
N-(2-hydroxy-2-methylpentyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 103874312
N-benzyl-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 130158705
2,5,6-trimethyl-3-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-4-carboxamide
CID 103874335

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid (CID 79262253) is 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid is Cc1nn(C)c(=O)c(C(=O)N(CC(=O)O)C(C)(C)C)c1C.
What is the InChIKey of 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid?
The InChIKey is HREBYIYBGPIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8-9(2)15-16(6)12(20)11(8)13(21)17(7-10(18)19)14(3,4)5/h7H2,1-6H3,(H,18,19).
What are the key properties of 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid?
2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 79262253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).