benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C37H46N4O9Si — CID 11828671

About benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 11828671) has the molecular formula C37H46N4O9Si and a molecular weight of 718.88 g/mol. Its IUPAC name is benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 11828671
• Molecular Formula: C37H46N4O9Si
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.30
• IUPAC Name: benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/C37H46N4O9Si/c1-37(2,3)51(4,5)49-22-30-32(42)33(43)31(40-41-38)35(50-30)47-21-29(34(44)46-19-23-13-7-6-8-14-23)39-36(45)48-20-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,28-33,35,42-43H,19-22H2,1-5H3,(H,39,45)/t29-,30+,31+,32-,33+,35-/m0/s1
• InChIKey: DJFOTSBVXQZGNC-AGAUYENESA-N
• XLogP: 5.80
• TPSA: 181.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 11828671) is benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]1O.

What is the InChIKey of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is DJFOTSBVXQZGNC-AGAUYENESA-N. The full InChI is InChI=1S/C37H46N4O9Si/c1-37(2,3)51(4,5)49-22-30-32(42)33(43)31(40-41-38)35(50-30)47-21-29(34(44)46-19-23-13-7-6-8-14-23)39-36(45)48-20-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,28-33,35,42-43H,19-22H2,1-5H3,(H,39,45)/t29-,30+,31+,32-,33+,35-/m0/s1.

What are the key properties of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 718.88 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11828671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).