methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H26IN3O6 — CID 91084433

About methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 91084433) has the molecular formula C24H26IN3O6 and a molecular weight of 579.39 g/mol. Its IUPAC name is methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 91084433
• Molecular Formula: C24H26IN3O6
• Molecular Weight: 579.39 g/mol
• Exact Mass: 579.09
• IUPAC Name: methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(I)ccc3n(C)c2=O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26IN3O6/c1-24(2,3)34-22(31)26-18(21(30)33-5)12-14-6-9-16(10-7-14)28-20(29)17-13-15(25)8-11-19(17)27(4)23(28)32/h6-11,13,18H,12H2,1-5H3,(H,26,31)/t18-/m0/s1
• InChIKey: JTPOTGTXFSMKAK-SFHVURJKSA-N
• XLogP: 2.90
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.39
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 91084433) is methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(I)ccc3n(C)c2=O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is JTPOTGTXFSMKAK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26IN3O6/c1-24(2,3)34-22(31)26-18(21(30)33-5)12-14-6-9-16(10-7-14)28-20(29)17-13-15(25)8-11-19(17)27(4)23(28)32/h6-11,13,18H,12H2,1-5H3,(H,26,31)/t18-/m0/s1.

What are the key properties of methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 579.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-(6-iodo-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 91084433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).