tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate

C49H52N2O11 — CID 10629367

IUPACtert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C49H52N2O11/c1-49(2,3)62-46(52)41(50-48(53)60-30-40-38-25-15-13-23-36(38)37-24-14-16-26-39(37)40)31-59-47-43(51(54)55)45(58-29-35-21-11-6-12-22-35)44(57-28-34-19-9-5-10-20-34)42(61-47)32-56-27-33-17-7-4-8-18-33/h4-26,40-45,47H,27-32H2,1-3H3,(H,50,53)/t41-,42-,43-,44+,45-,47+/m1/s1
InChIKeyBVOSZBAXYABTSD-NDIDFWBKSA-N
MW844.96 g/mol
LogP8.01
Rot. Bonds18

About tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate

tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 10629367) has the molecular formula C49H52N2O11 and a molecular weight of 844.96 g/mol. Its IUPAC name is tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
PubChem CID10629367
Molecular FormulaC49H52N2O11
Molecular Weight844.96 g/mol
Exact Mass844.36
IUPAC Nametert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C49H52N2O11/c1-49(2,3)62-46(52)41(50-48(53)60-30-40-38-25-15-13-23-36(38)37-24-14-16-26-39(37)40)31-59-47-43(51(54)55)45(58-29-35-21-11-6-12-22-35)44(57-28-34-19-9-5-10-20-34)42(61-47)32-56-27-33-17-7-4-8-18-33/h4-26,40-45,47H,27-32H2,1-3H3,(H,50,53)/t41-,42-,43-,44+,45-,47+/m1/s1
InChIKeyBVOSZBAXYABTSD-NDIDFWBKSA-N
XLogP8.01
TPSA153.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate with MolForge

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Related Compounds

tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 16724297
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10819418
1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 15487815
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 102520430
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
9H-fluoren-9-ylmethyl N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-3-en-2-yl]carbamate
CID 101153034
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 58666439
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
CID 162698814
methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 101422422
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate
CID 102327333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?
The IUPAC name of tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate (CID 10629367) is tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate.
What is the SMILES notation for tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?
The canonical SMILES for tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate is CC(C)(C)OC(=O)[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?
The InChIKey is BVOSZBAXYABTSD-NDIDFWBKSA-N. The full InChI is InChI=1S/C49H52N2O11/c1-49(2,3)62-46(52)41(50-48(53)60-30-40-38-25-15-13-23-36(38)37-24-14-16-26-39(37)40)31-59-47-43(51(54)55)45(58-29-35-21-11-6-12-22-35)44(57-28-34-19-9-5-10-20-34)42(61-47)32-56-27-33-17-7-4-8-18-33/h4-26,40-45,47H,27-32H2,1-3H3,(H,50,53)/t41-,42-,43-,44+,45-,47+/m1/s1.
What are the key properties of tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 844.96 g/mol, XLogP of 8.01, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 10629367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).