ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H34N4O8 — CID 101398392

IUPACethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1cn([C@H]2C=C[C@@H](OCC)O[C@@H]2COC(C)=O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O8/c1-7-30-19-10-9-17(18(33-19)13-32-14(3)27)26-12-15(24-25-26)11-16(20(28)31-8-2)23-21(29)34-22(4,5)6/h9-10,12,16-19H,7-8,11,13H2,1-6H3,(H,23,29)/t16-,17-,18+,19-/m0/s1
InChIKeyHLPIXWTXDYJYGJ-OKYOBFRVSA-N
MW482.53 g/mol
LogP1.70
Rot. Bonds10

About ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 101398392) has the molecular formula C22H34N4O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID101398392
Molecular FormulaC22H34N4O8
Molecular Weight482.53 g/mol
Exact Mass482.24
IUPAC Nameethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1cn([C@H]2C=C[C@@H](OCC)O[C@@H]2COC(C)=O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O8/c1-7-30-19-10-9-17(18(33-19)13-32-14(3)27)26-12-15(24-25-26)11-16(20(28)31-8-2)23-21(29)34-22(4,5)6/h9-10,12,16-19H,7-8,11,13H2,1-6H3,(H,23,29)/t16-,17-,18+,19-/m0/s1
InChIKeyHLPIXWTXDYJYGJ-OKYOBFRVSA-N
XLogP1.70
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 177482734
[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate
CID 101435435
tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140556342
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101212464
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11763826
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate
CID 91588543

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 101398392) is ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1cn([C@H]2C=C[C@@H](OCC)O[C@@H]2COC(C)=O)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HLPIXWTXDYJYGJ-OKYOBFRVSA-N. The full InChI is InChI=1S/C22H34N4O8/c1-7-30-19-10-9-17(18(33-19)13-32-14(3)27)26-12-15(24-25-26)11-16(20(28)31-8-2)23-21(29)34-22(4,5)6/h9-10,12,16-19H,7-8,11,13H2,1-6H3,(H,23,29)/t16-,17-,18+,19-/m0/s1.
What are the key properties of ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 482.53 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 101398392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).