3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid

C70H57I12N3O14 — CID 160571829

IUPAC3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.CNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25I4NO4.C20H19I4NO6.C16H13I4NO4/c35-26-19-25(20-27(36)31(26)40)43-32-28(37)16-21(17-29(32)38)18-30(33(41)42)39-34(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-20(2,3)31-19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10;1-21-13(16(23)24)4-7-2-11(19)15(12(20)3-7)25-8-5-9(17)14(22)10(18)6-8/h1-17,19-20,30,39-40H,18H2,(H,41,42);4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28);2-3,5-6,13,21-22H,4H2,1H3,(H,23,24)
InChIKeyRAQNDSHTGAWGCP-UHFFFAOYSA-N
MW2687.08 g/mol
LogP20.12
Rot. Bonds22

About 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid

3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid (PubChem CID 160571829) has the molecular formula C70H57I12N3O14 and a molecular weight of 2687.08 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid
PubChem CID160571829
Molecular FormulaC70H57I12N3O14
Molecular Weight2687.08 g/mol
Exact Mass2686.24
IUPAC Name3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.CNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25I4NO4.C20H19I4NO6.C16H13I4NO4/c35-26-19-25(20-27(36)31(26)40)43-32-28(37)16-21(17-29(32)38)18-30(33(41)42)39-34(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-20(2,3)31-19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10;1-21-13(16(23)24)4-7-2-11(19)15(12(20)3-7)25-8-5-9(17)14(22)10(18)6-8/h1-17,19-20,30,39-40H,18H2,(H,41,42);4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28);2-3,5-6,13,21-22H,4H2,1H3,(H,23,24)
InChIKeyRAQNDSHTGAWGCP-UHFFFAOYSA-N
XLogP20.12
TPSA262.67 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002687.08
LogP ≤ 520.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid with MolForge

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Related Compounds

(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(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
2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 118963263
(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831641
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831640
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid
CID 54057261
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174063870
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 126005159
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 126004437
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid?
The IUPAC name of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid (CID 160571829) is 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.CNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid?
The InChIKey is RAQNDSHTGAWGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25I4NO4.C20H19I4NO6.C16H13I4NO4/c35-26-19-25(20-27(36)31(26)40)43-32-28(37)16-21(17-29(32)38)18-30(33(41)42)39-34(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-20(2,3)31-19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10;1-21-13(16(23)24)4-7-2-11(19)15(12(20)3-7)25-8-5-9(17)14(22)10(18)6-8/h1-17,19-20,30,39-40H,18H2,(H,41,42);4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28);2-3,5-6,13,21-22H,4H2,1H3,(H,23,24).
What are the key properties of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid?
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid has a molecular weight of 2687.08 g/mol, XLogP of 20.12, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(methylamino)propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 160571829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).