trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C20H34F3NO5Si3 — CID 622431

IUPACtrimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC[Si](C)(C)OC(=O)C(Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C20H34F3NO5Si3/c1-30(2,3)27-16-11-10-14(13-17(16)28-31(4,5)6)12-15(18(25)29-32(7,8)9)24-19(26)20(21,22)23/h10-11,13,15H,12H2,1-9H3,(H,24,26)
InChIKeyOGIZXHXABNSGRO-UHFFFAOYSA-N
MW509.75 g/mol
LogP5.08
Rot. Bonds9

About trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 622431) has the molecular formula C20H34F3NO5Si3 and a molecular weight of 509.75 g/mol. Its IUPAC name is trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nametrimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID622431
Molecular FormulaC20H34F3NO5Si3
Molecular Weight509.75 g/mol
Exact Mass509.17
IUPAC Nametrimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC[Si](C)(C)OC(=O)C(Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C20H34F3NO5Si3/c1-30(2,3)27-16-11-10-14(13-17(16)28-31(4,5)6)12-15(18(25)29-32(7,8)9)24-19(26)20(21,22)23/h10-11,13,15H,12H2,1-9H3,(H,24,26)
InChIKeyOGIZXHXABNSGRO-UHFFFAOYSA-N
XLogP5.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

N-Acetyl-3-hydroxy-L-tyrosine
CID 13987867
L-Tyrosine, N-L-alanyl-3-hydroxy-
CID 216198
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid
CID 145960867
L-Lysine, N(sup 2)-(3-hydroxy-L-tyrosyl)-, monoacetate (salt), dihydrate
CID 3040498
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid
CID 16745263
N-(Trifluoroacetyl)-O,O'-bis(trimethylsilyl) dopamine
CID 553666
N-(Trifluoroacetyl)-O,O',O''-tris(trimethylsilyl)norepinephrine
CID 553889
Acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury
CID 134838221
3,4-Bis(t-butyldimethylsilyloxy)-l-phenylalanine methyl ester
CID 129710959
3,4-bis(t-butyldimethylsilyloxy)-L-phenylalanine
CID 11811969
N-Methyl-3,4-dihydroxyphenylalanine, N-TFA-O-TMS
CID 6427697
Noradrenaline, N-HFB-O-TMS
CID 6427698

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 622431) is trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is C[Si](C)(C)OC(=O)C(Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)NC(=O)C(F)(F)F.
What is the InChIKey of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is OGIZXHXABNSGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3NO5Si3/c1-30(2,3)27-16-11-10-14(13-17(16)28-31(4,5)6)12-15(18(25)29-32(7,8)9)24-19(26)20(21,22)23/h10-11,13,15H,12H2,1-9H3,(H,24,26).
What are the key properties of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 509.75 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 622431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).