tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate

C27H35F3N2O5Si — CID 11850986

IUPACtert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N2O5Si/c1-25(2,3)37-22(33)17-31-23(34)21(32-24(35)27(28,29)30)18-36-38(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,17-18H2,1-6H3,(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyNMVMBYRIQUQDFC-NRFANRHFSA-N
MW552.67 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate

tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate (PubChem CID 11850986) has the molecular formula C27H35F3N2O5Si and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
PubChem CID11850986
Molecular FormulaC27H35F3N2O5Si
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Nametert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N2O5Si/c1-25(2,3)37-22(33)17-31-23(34)21(32-24(35)27(28,29)30)18-36-38(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,17-18H2,1-6H3,(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyNMVMBYRIQUQDFC-NRFANRHFSA-N
XLogP3.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate (CID 11850986) is tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
The InChIKey is NMVMBYRIQUQDFC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35F3N2O5Si/c1-25(2,3)37-22(33)17-31-23(34)21(32-24(35)27(28,29)30)18-36-38(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,17-18H2,1-6H3,(H,31,34)(H,32,35)/t21-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate?
tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate has a molecular weight of 552.67 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate is sourced from PubChem (CID 11850986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).