methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate

C21H27F3INO6 — CID 158694379

About methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate

methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate (PubChem CID 158694379) has the molecular formula C21H27F3INO6 and a molecular weight of 573.35 g/mol. Its IUPAC name is methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate.

Molecular Properties

• Compound Name: methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate
• PubChem CID: 158694379
• Molecular Formula: C21H27F3INO6
• Molecular Weight: 573.35 g/mol
• Exact Mass: 573.08
• IUPAC Name: methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate
• SMILES: COC(=O)C(CC(=O)[C@H](c1ccc(OC)c(I)c1)N(C)C(=O)OC(C)(C)C)CC(F)(F)F
• InChI: InChI=1S/C21H27F3INO6/c1-20(2,3)32-19(29)26(4)17(12-7-8-16(30-5)14(25)9-12)15(27)10-13(18(28)31-6)11-21(22,23)24/h7-9,13,17H,10-11H2,1-6H3/t13?,17-/m0/s1
• InChIKey: IGTDTSXADYXNFL-RUINGEJQSA-N
• XLogP: 4.91
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.35
LogP ≤ 5	4.91
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 (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate?

The IUPAC name of methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate (CID 158694379) is methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate.

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

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

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

The InChIKey is IGTDTSXADYXNFL-RUINGEJQSA-N. The full InChI is InChI=1S/C21H27F3INO6/c1-20(2,3)32-19(29)26(4)17(12-7-8-16(30-5)14(25)9-12)15(27)10-13(18(28)31-6)11-21(22,23)24/h7-9,13,17H,10-11H2,1-6H3/t13?,17-/m0/s1.

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

methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate has a molecular weight of 573.35 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(3-iodo-4-methoxyphenyl)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-(2,2,2-trifluoroethyl)pentanoate is sourced from PubChem (CID 158694379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).