2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid

C26H37NO6 — CID 59659175

About 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid

2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid (PubChem CID 59659175) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
• PubChem CID: 59659175
• Molecular Formula: C26H37NO6
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.26
• IUPAC Name: 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
• SMILES: CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2CC)C1)C(=O)O
• InChI: InChI=1S/C26H37NO6/c1-5-23-22(27-25(33-23)19-12-10-18(11-13-19)17(3)4)15-31-20-8-7-9-21(14-20)32-16-24(26(28)29)30-6-2/h10-13,17,20-21,24H,5-9,14-16H2,1-4H3,(H,28,29)/t20-,21+,24?/m0/s1
• InChIKey: WATQRZILZRLBLA-LDJQHZOJSA-N
• XLogP: 5.36
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

The IUPAC name of 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid (CID 59659175) is 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid.

What is the SMILES notation for 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

The canonical SMILES for 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid is CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccc(C(C)C)cc3)oc2CC)C1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

The InChIKey is WATQRZILZRLBLA-LDJQHZOJSA-N. The full InChI is InChI=1S/C26H37NO6/c1-5-23-22(27-25(33-23)19-12-10-18(11-13-19)17(3)4)15-31-20-8-7-9-21(14-20)32-16-24(26(28)29)30-6-2/h10-13,17,20-21,24H,5-9,14-16H2,1-4H3,(H,28,29)/t20-,21+,24?/m0/s1.

What are the key properties of 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?

2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid has a molecular weight of 459.58 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 59659175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).