methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate

C20H28INO6 — CID 157295659

About methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate

methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate (PubChem CID 157295659) has the molecular formula C20H28INO6 and a molecular weight of 505.35 g/mol. Its IUPAC name is methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate
• PubChem CID: 157295659
• Molecular Formula: C20H28INO6
• Molecular Weight: 505.35 g/mol
• Exact Mass: 505.10
• IUPAC Name: methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate
• SMILES: COC(=O)[C@H](C)CC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28INO6/c1-12(18(24)27-7)10-15(23)17(22(5)19(25)28-20(2,3)4)13-8-9-16(26-6)14(21)11-13/h8-9,11-12,17H,10H2,1-7H3/t12-,17+/m1/s1
• InChIKey: JBYHBCVVEZPCBY-PXAZEXFGSA-N
• XLogP: 3.98
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate?

The IUPAC name of methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate (CID 157295659) is methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate.

What is the SMILES notation for methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate?

The canonical SMILES for methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate is COC(=O)[C@H](C)CC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate?

The InChIKey is JBYHBCVVEZPCBY-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H28INO6/c1-12(18(24)27-7)10-15(23)17(22(5)19(25)28-20(2,3)4)13-8-9-16(26-6)14(21)11-13/h8-9,11-12,17H,10H2,1-7H3/t12-,17+/m1/s1.

What are the key properties of methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate?

methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate has a molecular weight of 505.35 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate is sourced from PubChem (CID 157295659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).