3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid

C11H15N3O4 — CID 55007390

IUPAC3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(N(C)CC(C)C(=O)O)nn1
InChIInChI=1S/C11H15N3O4/c1-7(10(15)16)6-14(2)9-5-4-8(12-13-9)11(17)18-3/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyVVBYBKKYKSQTSH-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.42
Rot. Bonds5

About 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid

3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 55007390) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
PubChem CID55007390
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1ccc(N(C)CC(C)C(=O)O)nn1
InChIInChI=1S/C11H15N3O4/c1-7(10(15)16)6-14(2)9-5-4-8(12-13-9)11(17)18-3/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyVVBYBKKYKSQTSH-UHFFFAOYSA-N
XLogP0.42
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid (CID 55007390) is 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid is COC(=O)c1ccc(N(C)CC(C)C(=O)O)nn1.
What is the InChIKey of 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is VVBYBKKYKSQTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(10(15)16)6-14(2)9-5-4-8(12-13-9)11(17)18-3/h4-5,7H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxycarbonylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).