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

C30H35F3N2O5 — CID 155522280

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

(2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155522280) has the molecular formula C30H35F3N2O5 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155522280
• Molecular Formula: C30H35F3N2O5
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34N2O3.C2HF3O2/c1-4-12-33-27-11-10-22(15-21-8-6-5-7-9-21)16-23(27)18-30-28(32)26(29)17-25-19(2)13-24(31)14-20(25)3;3-2(4,5)1(6)7/h5-11,13-14,16,26,31H,4,12,15,17-18,29H2,1-3H3,(H,30,32);(H,6,7)/t26-;/m0./s1
• InChIKey: FZLOLDICIGXTSC-SNYZSRNZSA-N
• XLogP: 5.21
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155522280) is (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCCOc1ccc(Cc2ccccc2)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-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is FZLOLDICIGXTSC-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H34N2O3.C2HF3O2/c1-4-12-33-27-11-10-22(15-21-8-6-5-7-9-21)16-23(27)18-30-28(32)26(29)17-25-19(2)13-24(31)14-20(25)3;3-2(4,5)1(6)7/h5-11,13-14,16,26,31H,4,12,15,17-18,29H2,1-3H3,(H,30,32);(H,6,7)/t26-;/m0./s1.

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

(2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(5-benzyl-2-propoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155522280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).