trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate

C18H34INO3Si3 — CID 91735334

IUPACtrimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate
SMILESC[Si](C)(C)NC(Cc1ccc(O[Si](C)(C)C)c(I)c1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C18H34INO3Si3/c1-24(2,3)20-16(18(21)23-26(7,8)9)13-14-10-11-17(15(19)12-14)22-25(4,5)6/h10-12,16,20H,13H2,1-9H3
InChIKeyFMANXQITCFUTIG-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.22
Rot. Bonds8

About trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate

trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate (PubChem CID 91735334) has the molecular formula C18H34INO3Si3 and a molecular weight of 523.64 g/mol. Its IUPAC name is trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate.

Molecular Properties

Compound Nametrimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate
PubChem CID91735334
Molecular FormulaC18H34INO3Si3
Molecular Weight523.64 g/mol
Exact Mass523.09
IUPAC Nametrimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate
SMILESC[Si](C)(C)NC(Cc1ccc(O[Si](C)(C)C)c(I)c1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C18H34INO3Si3/c1-24(2,3)20-16(18(21)23-26(7,8)9)13-14-10-11-17(15(19)12-14)22-25(4,5)6/h10-12,16,20H,13H2,1-9H3
InChIKeyFMANXQITCFUTIG-UHFFFAOYSA-N
XLogP5.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate
CID 612631
trimethylsilyl 2-(trimethylsilylamino)-5-[trimethylsilyl(trimethylsilylcarbamoyl)amino]pentanoate
CID 91696357
methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate
CID 11017284
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 57379504
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
CID 90684900
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 163405629
2-iodo-1-methoxy-4-(2-methylpropyl)benzene
CID 153170033
(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 54553136
(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 11050684

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate?
The IUPAC name of trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate (CID 91735334) is trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate.
What is the SMILES notation for trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate?
The canonical SMILES for trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate is C[Si](C)(C)NC(Cc1ccc(O[Si](C)(C)C)c(I)c1)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate?
The InChIKey is FMANXQITCFUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34INO3Si3/c1-24(2,3)20-16(18(21)23-26(7,8)9)13-14-10-11-17(15(19)12-14)22-25(4,5)6/h10-12,16,20H,13H2,1-9H3.
What are the key properties of trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate?
trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate has a molecular weight of 523.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-(3-iodo-4-trimethylsilyloxyphenyl)-2-(trimethylsilylamino)propanoate is sourced from PubChem (CID 91735334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).