methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate

C24H27NO3Si — CID 57124254

IUPACmethyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate
SMILESCOC(=O)[C@@H](CN)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO3Si/c1-19(23(18-25)24(26)27-2)28-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23H,18,25H2,1-2H3/t19-,23+/m1/s1
InChIKeyRLWPGAJNGWHWCI-XXBNENTESA-N
MW405.57 g/mol
LogP1.81
Rot. Bonds8

About methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate

methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate (PubChem CID 57124254) has the molecular formula C24H27NO3Si and a molecular weight of 405.57 g/mol. Its IUPAC name is methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate
PubChem CID57124254
Molecular FormulaC24H27NO3Si
Molecular Weight405.57 g/mol
Exact Mass405.18
IUPAC Namemethyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate
SMILESCOC(=O)[C@@H](CN)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO3Si/c1-19(23(18-25)24(26)27-2)28-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23H,18,25H2,1-2H3/t19-,23+/m1/s1
InChIKeyRLWPGAJNGWHWCI-XXBNENTESA-N
XLogP1.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate?
The IUPAC name of methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate (CID 57124254) is methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate is COC(=O)[C@@H](CN)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate?
The InChIKey is RLWPGAJNGWHWCI-XXBNENTESA-N. The full InChI is InChI=1S/C24H27NO3Si/c1-19(23(18-25)24(26)27-2)28-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23H,18,25H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate?
methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate has a molecular weight of 405.57 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(aminomethyl)-3-triphenylsilyloxybutanoate is sourced from PubChem (CID 57124254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).