(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid

C23H30N4O7 — CID 11442887

About (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid

(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 11442887) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 11442887
• Molecular Formula: C23H30N4O7
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.21
• IUPAC Name: (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
• SMILES: COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C23H30N4O7/c1-23(2,3)34-22(32)26(4)13-18(28)25-16(21(30)31)11-14-7-9-15(10-8-14)19-17(33-6)12-24-27(5)20(19)29/h7-10,12,16H,11,13H2,1-6H3,(H,25,28)(H,30,31)/t16-/m0/s1
• InChIKey: QDXIIZPOZHLVCA-INIZCTEOSA-N
• XLogP: 1.43
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid (CID 11442887) is (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid is COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is QDXIIZPOZHLVCA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-23(2,3)34-22(32)26(4)13-18(28)25-16(21(30)31)11-14-7-9-15(10-8-14)19-17(33-6)12-24-27(5)20(19)29/h7-10,12,16H,11,13H2,1-6H3,(H,25,28)(H,30,31)/t16-/m0/s1.

What are the key properties of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?

(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 474.51 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 11442887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).