tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C42H56N2O8 — CID 10963615

IUPACtert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C42H56N2O8/c1-30(45)43-37-35(24-16-23-34-28-50-42(5,6)44(34)40(46)52-41(2,3)4)51-36(29-47-25-31-17-10-7-11-18-31)38(48-26-32-19-12-8-13-20-32)39(37)49-27-33-21-14-9-15-22-33/h7-15,17-22,34-39H,16,23-29H2,1-6H3,(H,43,45)/t34-,35+,36+,37-,38-,39+/m0/s1
InChIKeyPCPAWSPORXUDOI-HKOUNVRTSA-N
MW716.92 g/mol
LogP7.19
Rot. Bonds15

About tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10963615) has the molecular formula C42H56N2O8 and a molecular weight of 716.92 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10963615
Molecular FormulaC42H56N2O8
Molecular Weight716.92 g/mol
Exact Mass716.40
IUPAC Nametert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C42H56N2O8/c1-30(45)43-37-35(24-16-23-34-28-50-42(5,6)44(34)40(46)52-41(2,3)4)51-36(29-47-25-31-17-10-7-11-18-31)38(48-26-32-19-12-8-13-20-32)39(37)49-27-33-21-14-9-15-22-33/h7-15,17-22,34-39H,16,23-29H2,1-6H3,(H,43,45)/t34-,35+,36+,37-,38-,39+/m0/s1
InChIKeyPCPAWSPORXUDOI-HKOUNVRTSA-N
XLogP7.19
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11071898
tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 23250413
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 53359940
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10963615) is tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PCPAWSPORXUDOI-HKOUNVRTSA-N. The full InChI is InChI=1S/C42H56N2O8/c1-30(45)43-37-35(24-16-23-34-28-50-42(5,6)44(34)40(46)52-41(2,3)4)51-36(29-47-25-31-17-10-7-11-18-31)38(48-26-32-19-12-8-13-20-32)39(37)49-27-33-21-14-9-15-22-33/h7-15,17-22,34-39H,16,23-29H2,1-6H3,(H,43,45)/t34-,35+,36+,37-,38-,39+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 716.92 g/mol, XLogP of 7.19, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10963615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).