(2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C23H34F3NO5 — CID 118936681

About (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118936681) has the molecular formula C23H34F3NO5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 118936681
• Molecular Formula: C23H34F3NO5
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.24
• IUPAC Name: (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@](N)(COc1c(C(C)C)cccc1[C@H](C)C1CC1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H33NO3.C2HF3O2/c1-13(2)11-21(22,20(23)24)12-25-19-17(14(3)4)7-6-8-18(19)15(5)16-9-10-16;3-2(4,5)1(6)7/h6-8,13-16H,9-12,22H2,1-5H3,(H,23,24);(H,6,7)/t15-,21+;/m1./s1
• InChIKey: DACFWFXSXIMOER-WSZABJOTSA-N
• XLogP: 5.16
• TPSA: 109.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 118936681) is (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@](N)(COc1c(C(C)C)cccc1[C@H](C)C1CC1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DACFWFXSXIMOER-WSZABJOTSA-N. The full InChI is InChI=1S/C21H33NO3.C2HF3O2/c1-13(2)11-21(22,20(23)24)12-25-19-17(14(3)4)7-6-8-18(19)15(5)16-9-10-16;3-2(4,5)1(6)7/h6-8,13-16H,9-12,22H2,1-5H3,(H,23,24);(H,6,7)/t15-,21+;/m1./s1.

What are the key properties of (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 461.52 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).