5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid

C28H34F3NO7 — CID 167569149

About 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid

5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid (PubChem CID 167569149) has the molecular formula C28H34F3NO7 and a molecular weight of 553.57 g/mol. Its IUPAC name is 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid
• PubChem CID: 167569149
• Molecular Formula: C28H34F3NO7
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.23
• IUPAC Name: 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid
• SMILES: C[C@@H]1C(NC(=O)C(F)(F)F)[C@H](OCCCCC(=O)O)OC(COCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C28H34F3NO7/c1-19-24(32-27(35)28(29,30)31)26(37-15-9-8-14-23(33)34)39-22(18-36-16-20-10-4-2-5-11-20)25(19)38-17-21-12-6-3-7-13-21/h2-7,10-13,19,22,24-26H,8-9,14-18H2,1H3,(H,32,35)(H,33,34)/t19-,22?,24?,25-,26-/m1/s1
• InChIKey: PUROCSFMLGCFCB-GVATVRQOSA-N
• XLogP: 4.47
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid?

The IUPAC name of 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid (CID 167569149) is 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid.

What is the SMILES notation for 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid?

The canonical SMILES for 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid is C[C@@H]1C(NC(=O)C(F)(F)F)[C@H](OCCCCC(=O)O)OC(COCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid?

The InChIKey is PUROCSFMLGCFCB-GVATVRQOSA-N. The full InChI is InChI=1S/C28H34F3NO7/c1-19-24(32-27(35)28(29,30)31)26(37-15-9-8-14-23(33)34)39-22(18-36-16-20-10-4-2-5-11-20)25(19)38-17-21-12-6-3-7-13-21/h2-7,10-13,19,22,24-26H,8-9,14-18H2,1H3,(H,32,35)(H,33,34)/t19-,22?,24?,25-,26-/m1/s1.

What are the key properties of 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid?

5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid has a molecular weight of 553.57 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 167569149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).