3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid

C13H19N3O5 — CID 60825763

IUPAC3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)15(7-6-12(20)21)11(19)8-16-10(18)5-4-9(17)14-16/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21)
InChIKeyQMXALZWQWPTLFB-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.36
Rot. Bonds5

About 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid

3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid (PubChem CID 60825763) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
PubChem CID60825763
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)15(7-6-12(20)21)11(19)8-16-10(18)5-4-9(17)14-16/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21)
InChIKeyQMXALZWQWPTLFB-UHFFFAOYSA-N
XLogP-0.36
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 43170623
CID 43170623
CID 43172649
CID 43172649
CID 43359933
CID 43359933
CID 54978349
CID 54978349
CID 55008304
CID 55008304
CID 60773694
CID 60773694
CID 60826283
CID 60826283
CID 60829222
CID 60829222
CID 60832424
CID 60832424
CID 60845757
CID 60845757
CID 60988544
CID 60988544
CID 61006969
CID 61006969

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid (CID 60825763) is 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is QMXALZWQWPTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)15(7-6-12(20)21)11(19)8-16-10(18)5-4-9(17)14-16/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21).
What are the key properties of 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60825763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).