tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate

C17H27N3O2Si — CID 174666115

IUPACtert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1ncc(C#C[Si](C)(C)C)[nH]1
InChIInChI=1S/C17H27N3O2Si/c1-8-13(14(18)16(21)22-17(2,3)4)15-19-11-12(20-15)9-10-23(5,6)7/h11,13,18H,8H2,1-7H3,(H,19,20)/b18-14-/t13-/m0/s1
InChIKeyVLMWXQDPHOYWOV-SSICXYGWSA-N
MW333.51 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate

tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate (PubChem CID 174666115) has the molecular formula C17H27N3O2Si and a molecular weight of 333.51 g/mol. Its IUPAC name is tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
PubChem CID174666115
Molecular FormulaC17H27N3O2Si
Molecular Weight333.51 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1ncc(C#C[Si](C)(C)C)[nH]1
InChIInChI=1S/C17H27N3O2Si/c1-8-13(14(18)16(21)22-17(2,3)4)15-19-11-12(20-15)9-10-23(5,6)7/h11,13,18H,8H2,1-7H3,(H,19,20)/b18-14-/t13-/m0/s1
InChIKeyVLMWXQDPHOYWOV-SSICXYGWSA-N
XLogP3.49
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate?
The IUPAC name of tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate (CID 174666115) is tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate.
What is the SMILES notation for tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate?
The canonical SMILES for tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1ncc(C#C[Si](C)(C)C)[nH]1.
What is the InChIKey of tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate?
The InChIKey is VLMWXQDPHOYWOV-SSICXYGWSA-N. The full InChI is InChI=1S/C17H27N3O2Si/c1-8-13(14(18)16(21)22-17(2,3)4)15-19-11-12(20-15)9-10-23(5,6)7/h11,13,18H,8H2,1-7H3,(H,19,20)/b18-14-/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate?
tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate has a molecular weight of 333.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate is sourced from PubChem (CID 174666115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).