tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate

C24H35N3O6S — CID 138524269

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCC(C)(C)OC(=O)NOC(C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc([C@@H]3CNC(=S)N3)ccc2O1
InChIInChI=1S/C24H35N3O6S/c1-22(2,3)31-19(28)24(7,33-27-21(29)32-23(4,5)6)18-11-9-15-12-14(8-10-17(15)30-18)16-13-25-20(34)26-16/h8,10,12,16,18H,9,11,13H2,1-7H3,(H,27,29)(H2,25,26,34)/t16-,18+,24?/m0/s1
InChIKeyLRTJOJHVTUWLFJ-LPOVVEPHSA-N
MW493.63 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 138524269) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID138524269
Molecular FormulaC24H35N3O6S
Molecular Weight493.63 g/mol
Exact Mass493.22
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCC(C)(C)OC(=O)NOC(C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc([C@@H]3CNC(=S)N3)ccc2O1
InChIInChI=1S/C24H35N3O6S/c1-22(2,3)31-19(28)24(7,33-27-21(29)32-23(4,5)6)18-11-9-15-12-14(8-10-17(15)30-18)16-13-25-20(34)26-16/h8,10,12,16,18H,9,11,13H2,1-7H3,(H,27,29)(H2,25,26,34)/t16-,18+,24?/m0/s1
InChIKeyLRTJOJHVTUWLFJ-LPOVVEPHSA-N
XLogP3.46
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 138524269) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate is CC(C)(C)OC(=O)NOC(C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc([C@@H]3CNC(=S)N3)ccc2O1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is LRTJOJHVTUWLFJ-LPOVVEPHSA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-22(2,3)31-19(28)24(7,33-27-21(29)32-23(4,5)6)18-11-9-15-12-14(8-10-17(15)30-18)16-13-25-20(34)26-16/h8,10,12,16,18H,9,11,13H2,1-7H3,(H,27,29)(H2,25,26,34)/t16-,18+,24?/m0/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 493.63 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-[(2R)-6-[(4R)-2-sulfanylideneimidazolidin-4-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 138524269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).