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

C₂₃H₃₄F₃NO₅ — CID 118899026

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

[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 118899026) has the molecular formula C₂₃H₃₄F₃NO₅ and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 118899026
• Molecular Formula: C₂₃H₃₄F₃NO₅
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.24
• IUPAC Name: [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](N)C(=O)OCOc1c(C(C)C)cccc1[C@H](C)C1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H33NO3.C2HF3O2/c1-13(2)11-19(22)21(23)25-12-24-20-17(14(3)4)7-6-8-18(20)15(5)16-9-10-16;3-2(4,5)1(6)7/h6-8,13-16,19H,9-12,22H2,1-5H3;(H,6,7)/t15-,19+;/m1./s1
• InChIKey: RNLUSLOGDWLBJF-WSCVZUBPSA-N
• XLogP: 5.21
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid (CID 118899026) is [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)C(=O)OCOc1c(C(C)C)cccc1[C@H](C)C1CC1.O=C(O)C(F)(F)F.

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

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

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

[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 461.52 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118899026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118899026 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.