tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate

C26H32N4O5 — CID 11443014

About tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate

tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate (PubChem CID 11443014) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
• PubChem CID: 11443014
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
• SMILES: CC(C)(C)OC(=O)[C@H](CC[C@@](C)(O)CN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H32N4O5/c1-25(2,3)35-23(31)22(13-14-26(4,33)16-28-30-27)29-24(32)34-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-22,33H,13-16H2,1-4H3,(H,29,32)/t22-,26+/m0/s1
• InChIKey: RIUGDJZKZGAKIP-BKMJKUGQSA-N
• XLogP: 5.08
• TPSA: 133.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate?

The IUPAC name of tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate (CID 11443014) is tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate.

What is the SMILES notation for tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate?

The canonical SMILES for tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate is CC(C)(C)OC(=O)[C@H](CC[C@@](C)(O)CN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate?

The InChIKey is RIUGDJZKZGAKIP-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-25(2,3)35-23(31)22(13-14-26(4,33)16-28-30-27)29-24(32)34-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-22,33H,13-16H2,1-4H3,(H,29,32)/t22-,26+/m0/s1.

What are the key properties of tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate?

tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate has a molecular weight of 480.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate is sourced from PubChem (CID 11443014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).