2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H31N3O8 — CID 11352023

About 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11352023) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 11352023
• Molecular Formula: C23H31N3O8
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCO)cc1
• InChI: InChI=1S/C23H31N3O8/c1-23(2,3)34-22(31)25-17(21(30)33-12-11-28)13-15-5-7-16(8-6-15)19-18(32-4)14-24-26(9-10-27)20(19)29/h5-8,14,17,27-28H,9-13H2,1-4H3,(H,25,31)/t17-/m0/s1
• InChIKey: WVPMIQQMDDPBCZ-KRWDZBQOSA-N
• XLogP: 0.88
• TPSA: 149.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11352023) is 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCO)cc1.

What is the InChIKey of 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is WVPMIQQMDDPBCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O8/c1-23(2,3)34-22(31)25-17(21(30)33-12-11-28)13-15-5-7-16(8-6-15)19-18(32-4)14-24-26(9-10-27)20(19)29/h5-8,14,17,27-28H,9-13H2,1-4H3,(H,25,31)/t17-/m0/s1.

What are the key properties of 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 477.51 g/mol, XLogP of 0.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11352023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).