2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate

C20H33NO4SeSi — CID 134918588

IUPAC2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]([Se]c1ccccc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C20H33NO4SeSi/c1-15(21-19(23)25-20(2,3)4)17(26-16-11-9-8-10-12-16)18(22)24-13-14-27(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,21,23)/t15-,17-/m0/s1
InChIKeyJDGZBUCREZTPMR-RDJZCZTQSA-N
MW458.53 g/mol
LogP3.60
Rot. Bonds8

About 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate

2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate (PubChem CID 134918588) has the molecular formula C20H33NO4SeSi and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate
PubChem CID134918588
Molecular FormulaC20H33NO4SeSi
Molecular Weight458.53 g/mol
Exact Mass459.13
IUPAC Name2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]([Se]c1ccccc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C20H33NO4SeSi/c1-15(21-19(23)25-20(2,3)4)17(26-16-11-9-8-10-12-16)18(22)24-13-14-27(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,21,23)/t15-,17-/m0/s1
InChIKeyJDGZBUCREZTPMR-RDJZCZTQSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate with MolForge

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Related Compounds

methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59316108
tert-butyl N-[(2S,3S)-4-oxo-3-phenylselanylbutan-2-yl]carbamate
CID 15408407
(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 15453554
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
CID 72999342
methyl (2S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121986
Methyl 3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132559588
methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate
CID 134866328
2-trimethylsilylethyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate
CID 134918889
methyl (2S,3R)-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10571659
methyl (2R)-4-[tert-butyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10647436
methyl (2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 15383275
phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate
CID 58618369

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate?
The IUPAC name of 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate (CID 134918588) is 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate?
The canonical SMILES for 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate is C[C@H](NC(=O)OC(C)(C)C)[C@H]([Se]c1ccccc1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate?
The InChIKey is JDGZBUCREZTPMR-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H33NO4SeSi/c1-15(21-19(23)25-20(2,3)4)17(26-16-11-9-8-10-12-16)18(22)24-13-14-27(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,21,23)/t15-,17-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate?
2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate has a molecular weight of 458.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate is sourced from PubChem (CID 134918588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).