methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate

C25H28N2O4Si — CID 102574383

IUPACmethyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
SMILESC=CC[Si](C)(C)[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H28N2O4Si/c1-5-16-32(3,4)21(17-22(28)27-23(29)19-12-8-6-9-13-19)25(18-26,24(30)31-2)20-14-10-7-11-15-20/h5-15,21H,1,16-17H2,2-4H3,(H,27,28,29)/t21-,25+/m1/s1
InChIKeyRJGREOJFKMEOOL-BWKNWUBXSA-N
MW448.60 g/mol
LogP4.23
Rot. Bonds9

About methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate

methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate (PubChem CID 102574383) has the molecular formula C25H28N2O4Si and a molecular weight of 448.60 g/mol. Its IUPAC name is methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
PubChem CID102574383
Molecular FormulaC25H28N2O4Si
Molecular Weight448.60 g/mol
Exact Mass448.18
IUPAC Namemethyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
SMILESC=CC[Si](C)(C)[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H28N2O4Si/c1-5-16-32(3,4)21(17-22(28)27-23(29)19-12-8-6-9-13-19)25(18-26,24(30)31-2)20-14-10-7-11-15-20/h5-15,21H,1,16-17H2,2-4H3,(H,27,28,29)/t21-,25+/m1/s1
InChIKeyRJGREOJFKMEOOL-BWKNWUBXSA-N
XLogP4.23
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate with MolForge

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Related Compounds

methyl (3R)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 11773030
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 101755925
methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 134918017
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
CID 134918096
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 135000274
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyanohexanoate
CID 101755922
methyl (3S)-5-benzamido-2-cyano-5-oxo-3-propan-2-ylpentanoate
CID 101755923
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 101755924
methyl (3S)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
CID 102574381
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate
CID 102574385
methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
CID 102574387
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 134918018

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate?
The IUPAC name of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate (CID 102574383) is methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate.
What is the SMILES notation for methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate?
The canonical SMILES for methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate is C=CC[Si](C)(C)[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate?
The InChIKey is RJGREOJFKMEOOL-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H28N2O4Si/c1-5-16-32(3,4)21(17-22(28)27-23(29)19-12-8-6-9-13-19)25(18-26,24(30)31-2)20-14-10-7-11-15-20/h5-15,21H,1,16-17H2,2-4H3,(H,27,28,29)/t21-,25+/m1/s1.
What are the key properties of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate?
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate has a molecular weight of 448.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate is sourced from PubChem (CID 102574383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).