tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C55H90N2O7 — CID 134242248

About tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 134242248) has the molecular formula C55H90N2O7 and a molecular weight of 891.33 g/mol. Its IUPAC name is tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• PubChem CID: 134242248
• Molecular Formula: C55H90N2O7
• Molecular Weight: 891.33 g/mol
• Exact Mass: 890.67
• IUPAC Name: tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• SMILES: CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H90N2O7/c1-6-8-10-12-14-16-18-20-22-24-26-32-40-61-43-45(62-41-33-27-25-23-21-19-17-15-13-11-9-7-2)42-56-53(59)51(38-39-52(58)64-55(3,4)5)57-54(60)63-44-50-48-36-30-28-34-46(48)47-35-29-31-37-49(47)50/h28-31,34-37,45,50-51H,6-27,32-33,38-44H2,1-5H3,(H,56,59)(H,57,60)/t45?,51-/m0/s1
• InChIKey: RMYWLDUYPDTAKS-FMWQAFHGSA-N
• XLogP: 13.94
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.33
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 134242248) is tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC.

What is the InChIKey of tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The InChIKey is RMYWLDUYPDTAKS-FMWQAFHGSA-N. The full InChI is InChI=1S/C55H90N2O7/c1-6-8-10-12-14-16-18-20-22-24-26-32-40-61-43-45(62-41-33-27-25-23-21-19-17-15-13-11-9-7-2)42-56-53(59)51(38-39-52(58)64-55(3,4)5)57-54(60)63-44-50-48-36-30-28-34-46(48)47-35-29-31-37-49(47)50/h28-31,34-37,45,50-51H,6-27,32-33,38-44H2,1-5H3,(H,56,59)(H,57,60)/t45?,51-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 891.33 g/mol, XLogP of 13.94, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 134242248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).