methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate

C12H17N3O5 — CID 61011176

IUPACmethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-3-14(7-6-12(19)20-2)11(18)8-15-10(17)5-4-9(16)13-15/h4-5H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyPSVFBSVIEJWPHO-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.05
Rot. Bonds6

About methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate

methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate (PubChem CID 61011176) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate
PubChem CID61011176
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-3-14(7-6-12(19)20-2)11(18)8-15-10(17)5-4-9(16)13-15/h4-5H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyPSVFBSVIEJWPHO-UHFFFAOYSA-N
XLogP-1.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate with MolForge

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Related Compounds

methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607782
ethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607783
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170623
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 43407597
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 54978349
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetate
CID 54979455
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 55003373
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008304
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
CID 60637077
methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
CID 60714511
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 60825763
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 60832424

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate (CID 61011176) is methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate?
The InChIKey is PSVFBSVIEJWPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-14(7-6-12(19)20-2)11(18)8-15-10(17)5-4-9(16)13-15/h4-5H,3,6-8H2,1-2H3,(H,13,16).
What are the key properties of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate?
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate has a molecular weight of 283.28 g/mol, XLogP of -1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate is sourced from PubChem (CID 61011176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).