(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid

C15H23I2NO3Si — CID 167720105

IUPAC(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1c(I)cc(C[C@H](N)C(=O)O)cc1I
InChIInChI=1S/C15H23I2NO3Si/c1-15(2,3)22(4,5)21-13-10(16)6-9(7-11(13)17)8-12(18)14(19)20/h6-7,12H,8,18H2,1-5H3,(H,19,20)/t12-/m0/s1
InChIKeyFAJFFTNJMUWRQW-LBPRGKRZSA-N
MW547.25 g/mol
LogP4.23
Rot. Bonds5

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

(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid (PubChem CID 167720105) has the molecular formula C15H23I2NO3Si and a molecular weight of 547.25 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
PubChem CID167720105
Molecular FormulaC15H23I2NO3Si
Molecular Weight547.25 g/mol
Exact Mass546.95
IUPAC Name(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1c(I)cc(C[C@H](N)C(=O)O)cc1I
InChIInChI=1S/C15H23I2NO3Si/c1-15(2,3)22(4,5)21-13-10(16)6-9(7-11(13)17)8-12(18)14(19)20/h6-7,12H,8,18H2,1-5H3,(H,19,20)/t12-/m0/s1
InChIKeyFAJFFTNJMUWRQW-LBPRGKRZSA-N
XLogP4.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.25
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
CID 10152954
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
(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
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-5-(131I)iodo-3-iodophenyl]propanoic acid
CID 54488874
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
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
disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)
CID 157182784
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid (CID 167720105) is (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid is CC(C)(C)[Si](C)(C)Oc1c(I)cc(C[C@H](N)C(=O)O)cc1I.
What is the InChIKey of (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid?
The InChIKey is FAJFFTNJMUWRQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23I2NO3Si/c1-15(2,3)22(4,5)21-13-10(16)6-9(7-11(13)17)8-12(18)14(19)20/h6-7,12H,8,18H2,1-5H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid?
(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid has a molecular weight of 547.25 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 167720105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).