diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate

C33H45NO12S — CID 11556604

IUPACdiethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1OCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C33H45NO12S/c1-7-40-29(35)33(30(36)41-8-2,34-31(37)45-32(3,4)5)19-25-28(46-47(6,38)39)27(44-21-24-17-13-10-14-18-24)26(22-43-25)42-20-23-15-11-9-12-16-23/h9-18,25-28H,7-8,19-22H2,1-6H3,(H,34,37)/t25-,26?,27-,28-/m1/s1
InChIKeyYIJSNNICBYOZLQ-RNXRYKQUSA-N
MW679.79 g/mol
LogP3.68
Rot. Bonds15

About diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate (PubChem CID 11556604) has the molecular formula C33H45NO12S and a molecular weight of 679.79 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate
PubChem CID11556604
Molecular FormulaC33H45NO12S
Molecular Weight679.79 g/mol
Exact Mass679.27
IUPAC Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1OCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C33H45NO12S/c1-7-40-29(35)33(30(36)41-8-2,34-31(37)45-32(3,4)5)19-25-28(46-47(6,38)39)27(44-21-24-17-13-10-14-18-24)26(22-43-25)42-20-23-15-11-9-12-16-23/h9-18,25-28H,7-8,19-22H2,1-6H3,(H,34,37)/t25-,26?,27-,28-/m1/s1
InChIKeyYIJSNNICBYOZLQ-RNXRYKQUSA-N
XLogP3.68
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate
CID 171480509
tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
CID 122212288
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 11455716
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 11342842
ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 101007162
methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 46868621
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 11655172

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate (CID 11556604) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate is CCOC(=O)C(C[C@H]1OCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate?
The InChIKey is YIJSNNICBYOZLQ-RNXRYKQUSA-N. The full InChI is InChI=1S/C33H45NO12S/c1-7-40-29(35)33(30(36)41-8-2,34-31(37)45-32(3,4)5)19-25-28(46-47(6,38)39)27(44-21-24-17-13-10-14-18-24)26(22-43-25)42-20-23-15-11-9-12-16-23/h9-18,25-28H,7-8,19-22H2,1-6H3,(H,34,37)/t25-,26?,27-,28-/m1/s1.
What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate?
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate has a molecular weight of 679.79 g/mol, XLogP of 3.68, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate is sourced from PubChem (CID 11556604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).