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

C30H41I4NO6Si — CID 174063870

IUPACtert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(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)OC(C)(C)C
InChIInChI=1S/C30H41I4NO6Si/c1-28(2,3)39-26(36)23(35-27(37)40-29(4,5)6)14-17-12-19(31)24(20(32)13-17)38-18-15-21(33)25(22(34)16-18)41-42(10,11)30(7,8)9/h12-13,15-16,23H,14H2,1-11H3,(H,35,37)/t23-/m0/s1
InChIKeyFWNSUZMDFMALKW-QHCPKHFHSA-N
MW1047.36 g/mol
LogP10.06
Rot. Bonds8

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

tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 174063870) has the molecular formula C30H41I4NO6Si and a molecular weight of 1047.36 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID174063870
Molecular FormulaC30H41I4NO6Si
Molecular Weight1047.36 g/mol
Exact Mass1046.89
IUPAC Nametert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(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)OC(C)(C)C
InChIInChI=1S/C30H41I4NO6Si/c1-28(2,3)39-26(36)23(35-27(37)40-29(4,5)6)14-17-12-19(31)24(20(32)13-17)38-18-15-21(33)25(22(34)16-18)41-42(10,11)30(7,8)9/h12-13,15-16,23H,14H2,1-11H3,(H,35,37)/t23-/m0/s1
InChIKeyFWNSUZMDFMALKW-QHCPKHFHSA-N
XLogP10.06
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.36
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[[(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
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663
(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71624032
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
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
CID 167720105
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11061089
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
methyl 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 167996387
methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 125409147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 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) is tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FWNSUZMDFMALKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H41I4NO6Si/c1-28(2,3)39-26(36)23(35-27(37)40-29(4,5)6)14-17-12-19(31)24(20(32)13-17)38-18-15-21(33)25(22(34)16-18)41-42(10,11)30(7,8)9/h12-13,15-16,23H,14H2,1-11H3,(H,35,37)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1047.36 g/mol, XLogP of 10.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 174063870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).