[(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C20H35NO4Si — CID 164687181

IUPAC[(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)O[C@H](C#CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO4Si/c1-11-13-15(21-18(23)25-19(3,4)5)17(22)24-16(14-12-2)26(9,10)20(6,7)8/h11,15-16H,1,13H2,2-10H3,(H,21,23)/t15?,16-/m0/s1
InChIKeyPOZYMRHRZSZWAR-LYKKTTPLSA-N
MW381.59 g/mol
LogP4.44
Rot. Bonds6

About [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

[(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 164687181) has the molecular formula C20H35NO4Si and a molecular weight of 381.59 g/mol. Its IUPAC name is [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Name[(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID164687181
Molecular FormulaC20H35NO4Si
Molecular Weight381.59 g/mol
Exact Mass381.23
IUPAC Name[(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)O[C@H](C#CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO4Si/c1-11-13-15(21-18(23)25-19(3,4)5)17(22)24-16(14-12-2)26(9,10)20(6,7)8/h11,15-16H,1,13H2,2-10H3,(H,21,23)/t15?,16-/m0/s1
InChIKeyPOZYMRHRZSZWAR-LYKKTTPLSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 54.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
Ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylhepta-3,4-dienoate
CID 11234034
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10880206
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, but-2-yn-1-yl ester
CID 91692369
Ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11132019
methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylpent-4-enoate
CID 12968500
methyl (E,2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylhex-4-enoate
CID 12968503
methyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxycarbonylamino]pent-4-enoate
CID 14765843

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 164687181) is [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CCC(NC(=O)OC(C)(C)C)C(=O)O[C@H](C#CC)[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is POZYMRHRZSZWAR-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H35NO4Si/c1-11-13-15(21-18(23)25-19(3,4)5)17(22)24-16(14-12-2)26(9,10)20(6,7)8/h11,15-16H,1,13H2,2-10H3,(H,21,23)/t15?,16-/m0/s1.
What are the key properties of [(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
[(1S)-1-[tert-butyl(dimethyl)silyl]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 381.59 g/mol, XLogP of 4.44, 6 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]but-2-ynyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 164687181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).