(2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C26H33I4NO6Si — CID 174063862

About (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 174063862) has the molecular formula C26H33I4NO6Si and a molecular weight of 991.25 g/mol. Its IUPAC name is (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 174063862
• Molecular Formula: C26H33I4NO6Si
• Molecular Weight: 991.25 g/mol
• Exact Mass: 990.83
• IUPAC Name: (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O[Si](C)(C)C(C)(C)C)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C26H33I4NO6Si/c1-25(2,3)36-24(34)31-20(23(32)33)11-14-9-16(27)21(17(28)10-14)35-15-12-18(29)22(19(30)13-15)37-38(7,8)26(4,5)6/h9-10,12-13,20H,11H2,1-8H3,(H,31,34)(H,32,33)/t20-/m0/s1
• InChIKey: LASYBRXQSQWPAX-FQEVSTJZSA-N
• XLogP: 8.80
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.25
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 174063862) is (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O[Si](C)(C)C(C)(C)C)c(I)c2)c(I)c1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is LASYBRXQSQWPAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33I4NO6Si/c1-25(2,3)36-24(34)31-20(23(32)33)11-14-9-16(27)21(17(28)10-14)35-15-12-18(29)22(19(30)13-15)37-38(7,8)26(4,5)6/h9-10,12-13,20H,11H2,1-8H3,(H,31,34)(H,32,33)/t20-/m0/s1.

What are the key properties of (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 991.25 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 174063862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).