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

C26H37NO3Si — CID 11212824

IUPACprop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
SMILESC=CCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO3Si/c1-7-18-29-25(28)24(21-30-31(5,6)26(2,3)4)27(19-22-14-10-8-11-15-22)20-23-16-12-9-13-17-23/h7-17,24H,1,18-21H2,2-6H3/t24-/m0/s1
InChIKeyGTKFEVPCMGTXNA-DEOSSOPVSA-N
MW439.67 g/mol
LogP5.81
Rot. Bonds11

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

prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate (PubChem CID 11212824) has the molecular formula C26H37NO3Si and a molecular weight of 439.67 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
PubChem CID11212824
Molecular FormulaC26H37NO3Si
Molecular Weight439.67 g/mol
Exact Mass439.25
IUPAC Nameprop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
SMILESC=CCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO3Si/c1-7-18-29-25(28)24(21-30-31(5,6)26(2,3)4)27(19-22-14-10-8-11-15-22)20-23-16-12-9-13-17-23/h7-17,24H,1,18-21H2,2-6H3/t24-/m0/s1
InChIKeyGTKFEVPCMGTXNA-DEOSSOPVSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 23583351
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one
CID 44632350
methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate
CID 164673972
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 134877613
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-yl]carbamate
CID 174054099
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
CID 11180121
(3R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-N-methylpent-4-enamide
CID 10065434
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)pentan-1-ol
CID 15420140
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate (CID 11212824) is prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate is C=CCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
The InChIKey is GTKFEVPCMGTXNA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37NO3Si/c1-7-18-29-25(28)24(21-30-31(5,6)26(2,3)4)27(19-22-14-10-8-11-15-22)20-23-16-12-9-13-17-23/h7-17,24H,1,18-21H2,2-6H3/t24-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate?
prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate has a molecular weight of 439.67 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate is sourced from PubChem (CID 11212824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).