methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C20H29INO8- — CID 76670022

About methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 76670022) has the molecular formula C20H29INO8- and a molecular weight of 538.36 g/mol. Its IUPAC name is methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 76670022
• Molecular Formula: C20H29INO8-
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.09
• IUPAC Name: methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: COC(=O)C(Cc1cc(OC)c(OC)cc1[I-]C)N(C(=O)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H29INO8/c1-20(2,3)30-19(25)22(18(24)29-8)14(17(23)28-7)9-12-10-15(26-5)16(27-6)11-13(12)21-4/h10-11,14H,9H2,1-8H3/q-1
• InChIKey: CJOLZLKZXDNZEV-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 76670022) is methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)C(Cc1cc(OC)c(OC)cc1[I-]C)N(C(=O)OC)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is CJOLZLKZXDNZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29INO8/c1-20(2,3)30-19(25)22(18(24)29-8)14(17(23)28-7)9-12-10-15(26-5)16(27-6)11-13(12)21-4/h10-11,14H,9H2,1-8H3/q-1.

What are the key properties of methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 538.36 g/mol, XLogP of -0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 76670022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).