[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

C34H45NO8SSi — CID 56926662

IUPAC[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H45NO8SSi/c1-25(43-44(7,37)38)30-31(42-34(5,6)41-30)29(35-32(36)39-23-26-17-11-8-12-18-26)24-40-45(33(2,3)4,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,25,29-31H,23-24H2,1-7H3,(H,35,36)/t25-,29-,30+,31+/m0/s1
InChIKeyOEQMBSZINAVCEJ-HNEFVXLSSA-N
MW655.89 g/mol
LogP4.74
Rot. Bonds12

About [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (PubChem CID 56926662) has the molecular formula C34H45NO8SSi and a molecular weight of 655.89 g/mol. Its IUPAC name is [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
PubChem CID56926662
Molecular FormulaC34H45NO8SSi
Molecular Weight655.89 g/mol
Exact Mass655.26
IUPAC Name[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H45NO8SSi/c1-25(43-44(7,37)38)30-31(42-34(5,6)41-30)29(35-32(36)39-23-26-17-11-8-12-18-26)24-40-45(33(2,3)4,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,25,29-31H,23-24H2,1-7H3,(H,35,36)/t25-,29-,30+,31+/m0/s1
InChIKeyOEQMBSZINAVCEJ-HNEFVXLSSA-N
XLogP4.74
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920344
Bn(-3)[Mes(-4)][Bn(-6)]GlcNAc(a)-O-Bn
CID 14260501
benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10506136
tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
CID 11239171
[5-Acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
CID 14260500
[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926125
[(1R)-1-[(4S,5S)-2-oxo-4-(trityloxymethyl)-1,3-oxazolidin-5-yl]pentadecyl] methanesulfonate
CID 71503837
[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 102581005
benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 135021247
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983853
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983854
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983855

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (CID 56926662) is [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The InChIKey is OEQMBSZINAVCEJ-HNEFVXLSSA-N. The full InChI is InChI=1S/C34H45NO8SSi/c1-25(43-44(7,37)38)30-31(42-34(5,6)41-30)29(35-32(36)39-23-26-17-11-8-12-18-26)24-40-45(33(2,3)4,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,25,29-31H,23-24H2,1-7H3,(H,35,36)/t25-,29-,30+,31+/m0/s1.
What are the key properties of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate has a molecular weight of 655.89 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 56926662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).