(2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C30H36F3N3O5 — CID 155569410

About (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155569410) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155569410
• Molecular Formula: C30H36F3N3O5
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(CNCc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N3O3.C2HF3O2/c1-4-34-27-11-10-22(17-30-16-21-8-6-5-7-9-21)14-23(27)18-31-28(33)26(29)15-25-19(2)12-24(32)13-20(25)3;3-2(4,5)1(6)7/h5-14,26,30,32H,4,15-18,29H2,1-3H3,(H,31,33);(H,6,7)/t26-;/m0./s1
• InChIKey: ZKUCNKYUWVUJCG-SNYZSRNZSA-N
• XLogP: 4.52
• TPSA: 133.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155569410) is (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCOc1ccc(CNCc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZKUCNKYUWVUJCG-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H35N3O3.C2HF3O2/c1-4-34-27-11-10-22(17-30-16-21-8-6-5-7-9-21)14-23(27)18-31-28(33)26(29)15-25-19(2)12-24(32)13-20(25)3;3-2(4,5)1(6)7/h5-14,26,30,32H,4,15-18,29H2,1-3H3,(H,31,33);(H,6,7)/t26-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.63 g/mol, XLogP of 4.52, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[5-[(benzylamino)methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155569410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).