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

C54H88N2O7 — CID 134242249

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

tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 134242249) has the molecular formula C54H88N2O7 and a molecular weight of 877.30 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 134242249
• Molecular Formula: C54H88N2O7
• Molecular Weight: 877.30 g/mol
• Exact Mass: 876.66
• IUPAC Name: tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H88N2O7/c1-6-8-10-12-14-16-18-20-22-24-26-32-38-60-42-44(61-39-33-27-25-23-21-19-17-15-13-11-9-7-2)41-55-52(58)50(40-51(57)63-54(3,4)5)56-53(59)62-43-49-47-36-30-28-34-45(47)46-35-29-31-37-48(46)49/h28-31,34-37,44,49-50H,6-27,32-33,38-43H2,1-5H3,(H,55,58)(H,56,59)/t44?,50-/m0/s1
• InChIKey: WMFBTFRZMHYYAI-BVKCOFCUSA-N
• XLogP: 13.55
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.30
LogP ≤ 5	13.55
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 (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 134242249) is tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

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

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

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

The InChIKey is WMFBTFRZMHYYAI-BVKCOFCUSA-N. The full InChI is InChI=1S/C54H88N2O7/c1-6-8-10-12-14-16-18-20-22-24-26-32-38-60-42-44(61-39-33-27-25-23-21-19-17-15-13-11-9-7-2)41-55-52(58)50(40-51(57)63-54(3,4)5)56-53(59)62-43-49-47-36-30-28-34-45(47)46-35-29-31-37-48(46)49/h28-31,34-37,44,49-50H,6-27,32-33,38-43H2,1-5H3,(H,55,58)(H,56,59)/t44?,50-/m0/s1.

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

tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 877.30 g/mol, XLogP of 13.55, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 134242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).