[(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H35NO4Si — CID 164687414

IUPAC[(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)O[C@H](C#Cc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO4Si/c1-17(24-21(26)28-22(2,3)4)20(25)27-19(29(8,9)23(5,6)7)16-15-18-13-11-10-12-14-18/h10-14,17,19H,1-9H3,(H,24,26)/t17?,19-/m0/s1
InChIKeyJQGCMQLTGKQUAQ-NNBQYGFHSA-N
MW417.62 g/mol
LogP4.91
Rot. Bonds4

About [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 164687414) has the molecular formula C23H35NO4Si and a molecular weight of 417.62 g/mol. Its IUPAC name is [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID164687414
Molecular FormulaC23H35NO4Si
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name[(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)O[C@H](C#Cc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO4Si/c1-17(24-21(26)28-22(2,3)4)20(25)27-19(29(8,9)23(5,6)7)16-15-18-13-11-10-12-14-18/h10-14,17,19H,1-9H3,(H,24,26)/t17?,19-/m0/s1
InChIKeyJQGCMQLTGKQUAQ-NNBQYGFHSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628245
tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628246
Ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate
CID 11303313
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 60400303
ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate
CID 53487157
methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102048645
methyl (2S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121986
methyl (2S)-3-[methyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121987
methyl (2S)-3-[tert-butyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121989
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
[(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900514

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 164687414) is [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)O[C@H](C#Cc1ccccc1)[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JQGCMQLTGKQUAQ-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H35NO4Si/c1-17(24-21(26)28-22(2,3)4)20(25)27-19(29(8,9)23(5,6)7)16-15-18-13-11-10-12-14-18/h10-14,17,19H,1-9H3,(H,24,26)/t17?,19-/m0/s1.
What are the key properties of [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 417.62 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[tert-butyl(dimethyl)silyl]-3-phenylprop-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 164687414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).