(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid

C17H24F3N4O7+ — CID 163729329

About (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 163729329) has the molecular formula C17H24F3N4O7+ and a molecular weight of 453.39 g/mol. Its IUPAC name is (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 163729329
• Molecular Formula: C17H24F3N4O7+
• Molecular Weight: 453.39 g/mol
• Exact Mass: 453.16
• IUPAC Name: (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCNC(=O)c1cc[n+](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N4O5.C2HF3O2/c1-5-16-12(20)10-6-7-19(17-8-10)9-11(13(21)22)18-14(23)24-15(2,3)4;3-2(4,5)1(6)7/h6-8,11H,5,9H2,1-4H3,(H2-,16,18,20,21,22,23);(H,6,7)/p+1/t11-;/m0./s1
• InChIKey: QBLGCWKWMMZXSN-MERQFXBCSA-O
• XLogP: 0.73
• TPSA: 158.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 163729329) is (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid is CCNC(=O)c1cc[n+](C[C@H](NC(=O)OC(C)(C)C)C(=O)O)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QBLGCWKWMMZXSN-MERQFXBCSA-O. The full InChI is InChI=1S/C15H22N4O5.C2HF3O2/c1-5-16-12(20)10-6-7-19(17-8-10)9-11(13(21)22)18-14(23)24-15(2,3)4;3-2(4,5)1(6)7/h6-8,11H,5,9H2,1-4H3,(H2-,16,18,20,21,22,23);(H,6,7)/p+1/t11-;/m0./s1.

What are the key properties of (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 453.39 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163729329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).