2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H34INO7 — CID 129095709

About 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 129095709) has the molecular formula C23H34INO7 and a molecular weight of 563.43 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 129095709
• Molecular Formula: C23H34INO7
• Molecular Weight: 563.43 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)COC(=O)[C@H](Cc1cc(OC(=O)OC(C)(C)C)ccc1I)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H34INO7/c1-14(2)13-29-19(26)18(25-20(27)31-22(3,4)5)12-15-11-16(9-10-17(15)24)30-21(28)32-23(6,7)8/h9-11,14,18H,12-13H2,1-8H3,(H,25,27)/t18-/m0/s1
• InChIKey: VLCILOACSLFOES-SFHVURJKSA-N
• XLogP: 5.24
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 129095709) is 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)COC(=O)[C@H](Cc1cc(OC(=O)OC(C)(C)C)ccc1I)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is VLCILOACSLFOES-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34INO7/c1-14(2)13-29-19(26)18(25-20(27)31-22(3,4)5)12-15-11-16(9-10-17(15)24)30-21(28)32-23(6,7)8/h9-11,14,18H,12-13H2,1-8H3,(H,25,27)/t18-/m0/s1.

What are the key properties of 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 563.43 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 129095709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).