2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate

C29H33FN3O4- — CID 59075741

About 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate

2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate (PubChem CID 59075741) has the molecular formula C29H33FN3O4- and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate
• PubChem CID: 59075741
• Molecular Formula: C29H33FN3O4-
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate
• SMILES: CNc1cc(C[C@H](NCc2ccccc2)C(=O)NCCCCc2ccccc2)ccc1OC(F)C(=O)[O-]
• InChI: InChI=1S/C29H34FN3O4/c1-31-24-18-23(15-16-26(24)37-27(30)29(35)36)19-25(33-20-22-13-6-3-7-14-22)28(34)32-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,27,31,33H,8-9,12,17,19-20H2,1H3,(H,32,34)(H,35,36)/p-1/t25-,27?/m0/s1
• InChIKey: HOYKMGONUIMZAD-PVCWFJFTSA-M
• XLogP: 2.99
• TPSA: 102.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate?

The IUPAC name of 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate (CID 59075741) is 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate.

What is the SMILES notation for 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate?

The canonical SMILES for 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate is CNc1cc(C[C@H](NCc2ccccc2)C(=O)NCCCCc2ccccc2)ccc1OC(F)C(=O)[O-].

What is the InChIKey of 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate?

The InChIKey is HOYKMGONUIMZAD-PVCWFJFTSA-M. The full InChI is InChI=1S/C29H34FN3O4/c1-31-24-18-23(15-16-26(24)37-27(30)29(35)36)19-25(33-20-22-13-6-3-7-14-22)28(34)32-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,27,31,33H,8-9,12,17,19-20H2,1H3,(H,32,34)(H,35,36)/p-1/t25-,27?/m0/s1.

What are the key properties of 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate?

2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate has a molecular weight of 506.60 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-(benzylamino)-3-oxo-3-(4-phenylbutylamino)propyl]-2-(methylamino)phenoxy]-2-fluoroacetate is sourced from PubChem (CID 59075741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).