[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate

C22H37NO3Si — CID 53344025

IUPAC[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(C)=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H37NO3Si/c1-9-13-21(26-27(7,8)22(4,5)6)20(16-25-18(3)24)23-17(2)19-14-11-10-12-15-19/h9-15,17,20-21,23H,16H2,1-8H3/b13-9+/t17-,20+,21-/m1/s1
InChIKeyDTXSENQMEFMVPZ-WBYNJZSISA-N
MW391.63 g/mol
LogP5.24
Rot. Bonds9

About [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate

[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate (PubChem CID 53344025) has the molecular formula C22H37NO3Si and a molecular weight of 391.63 g/mol. Its IUPAC name is [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate
PubChem CID53344025
Molecular FormulaC22H37NO3Si
Molecular Weight391.63 g/mol
Exact Mass391.25
IUPAC Name[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(C)=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H37NO3Si/c1-9-13-21(26-27(7,8)22(4,5)6)20(16-25-18(3)24)23-17(2)19-14-11-10-12-15-19/h9-15,17,20-21,23H,16H2,1-8H3/b13-9+/t17-,20+,21-/m1/s1
InChIKeyDTXSENQMEFMVPZ-WBYNJZSISA-N
XLogP5.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate with MolForge

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Related Compounds

Ethyl 2-[(1-phenylethyl)amino]acetate
CID 6917064
N-((1R)-1-Phenylethyl)glycine ethyl ester
CID 6455333
methyl N-benzyl-O-[tert-butyl(dimethyl)silyl]-D-serinate
CID 15456533
tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 167423634
(2R,3R)-2-(benzylamino)-3-{[tert-butyl(dimethyl)silyl]oxy}butan-1-ol
CID 10733702
Methyl 2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 12185608
Methyl 2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 13943725
(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine
CID 11374335
tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate
CID 11539858
(2S,3R)-N-benzyl-2-tri(propan-2-yl)silyloxyhex-5-en-3-amine
CID 11824582
(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-1-phenyl-2-propylhex-2-en-1-amine
CID 12127797
(E,1S)-2-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-1-phenylhept-2-en-1-amine
CID 12127798

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate?
The IUPAC name of [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate (CID 53344025) is [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate.
What is the SMILES notation for [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate?
The canonical SMILES for [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(C)=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate?
The InChIKey is DTXSENQMEFMVPZ-WBYNJZSISA-N. The full InChI is InChI=1S/C22H37NO3Si/c1-9-13-21(26-27(7,8)22(4,5)6)20(16-25-18(3)24)23-17(2)19-14-11-10-12-15-19/h9-15,17,20-21,23H,16H2,1-8H3/b13-9+/t17-,20+,21-/m1/s1.
What are the key properties of [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate?
[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate has a molecular weight of 391.63 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate is sourced from PubChem (CID 53344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).