potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide

C26H31BF3KN2O5 — CID 164673893

About potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide

potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide (PubChem CID 164673893) has the molecular formula C26H31BF3KN2O5 and a molecular weight of 558.45 g/mol. Its IUPAC name is potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide.

Molecular Properties

• Compound Name: potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
• PubChem CID: 164673893
• Molecular Formula: C26H31BF3KN2O5
• Molecular Weight: 558.45 g/mol
• Exact Mass: 558.19
• IUPAC Name: potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C26H31BF3N2O5.K/c1-26(2,3)37-24(34)31-15-9-8-14-22(23(33)27(28,29)30)32-25(35)36-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,31,34)(H,32,35);/q-1;+1/t22-;/m0./s1
• InChIKey: MFNPTCANIIELPX-FTBISJDPSA-N
• XLogP: 2.55
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide?

The IUPAC name of potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide (CID 164673893) is potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide.

What is the SMILES notation for potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide?

The canonical SMILES for potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[B-](F)(F)F.[K+].

What is the InChIKey of potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide?

The InChIKey is MFNPTCANIIELPX-FTBISJDPSA-N. The full InChI is InChI=1S/C26H31BF3N2O5.K/c1-26(2,3)37-24(34)31-15-9-8-14-22(23(33)27(28,29)30)32-25(35)36-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,31,34)(H,32,35);/q-1;+1/t22-;/m0./s1.

What are the key properties of potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide?

potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide has a molecular weight of 558.45 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide is sourced from PubChem (CID 164673893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).