methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate

C24H35NO3Si — CID 11350497

IUPACmethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
SMILESCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H35NO3Si/c1-24(2,3)29(5,6)28-19-22(23(26)27-4)25(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21/h7-16,22H,17-19H2,1-6H3/t22-/m0/s1
InChIKeyDJPQQPSBLOWFTI-QFIPXVFZSA-N
MW413.63 g/mol
LogP5.25
Rot. Bonds9

About methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate

methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate (PubChem CID 11350497) has the molecular formula C24H35NO3Si and a molecular weight of 413.63 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
PubChem CID11350497
Molecular FormulaC24H35NO3Si
Molecular Weight413.63 g/mol
Exact Mass413.24
IUPAC Namemethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
SMILESCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H35NO3Si/c1-24(2,3)29(5,6)28-19-22(23(26)27-4)25(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21/h7-16,22H,17-19H2,1-6H3/t22-/m0/s1
InChIKeyDJPQQPSBLOWFTI-QFIPXVFZSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate (CID 11350497) is methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate is COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
The InChIKey is DJPQQPSBLOWFTI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35NO3Si/c1-24(2,3)29(5,6)28-19-22(23(26)27-4)25(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21/h7-16,22H,17-19H2,1-6H3/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate has a molecular weight of 413.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate is sourced from PubChem (CID 11350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).