methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate

C27H39NO4Si2 — CID 135032984

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)/C=C/C[Si](C)(C)C
InChIInChI=1S/C27H39NO4Si2/c1-27(2,3)34(22-15-10-8-11-16-22,23-17-12-9-13-18-23)32-21-24(26(30)31-4)28-25(29)19-14-20-33(5,6)7/h8-19,24H,20-21H2,1-7H3,(H,28,29)/b19-14+/t24-/m0/s1
InChIKeyVZFNKQMKCNCKNH-RBTCHBCASA-N
MW497.78 g/mol
LogP4.12
Rot. Bonds10

About methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate (PubChem CID 135032984) has the molecular formula C27H39NO4Si2 and a molecular weight of 497.78 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate
PubChem CID135032984
Molecular FormulaC27H39NO4Si2
Molecular Weight497.78 g/mol
Exact Mass497.24
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)/C=C/C[Si](C)(C)C
InChIInChI=1S/C27H39NO4Si2/c1-27(2,3)34(22-15-10-8-11-16-22,23-17-12-9-13-18-23)32-21-24(26(30)31-4)28-25(29)19-14-20-33(5,6)7/h8-19,24H,20-21H2,1-7H3,(H,28,29)/b19-14+/t24-/m0/s1
InChIKeyVZFNKQMKCNCKNH-RBTCHBCASA-N
XLogP4.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate (CID 135032984) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate is COC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)/C=C/C[Si](C)(C)C.
What is the InChIKey of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate?
The InChIKey is VZFNKQMKCNCKNH-RBTCHBCASA-N. The full InChI is InChI=1S/C27H39NO4Si2/c1-27(2,3)34(22-15-10-8-11-16-22,23-17-12-9-13-18-23)32-21-24(26(30)31-4)28-25(29)19-14-20-33(5,6)7/h8-19,24H,20-21H2,1-7H3,(H,28,29)/b19-14+/t24-/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate has a molecular weight of 497.78 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-4-trimethylsilylbut-2-enoyl]amino]propanoate is sourced from PubChem (CID 135032984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).