(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid

C26H32O5 — CID 118301917

About (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 118301917) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
• PubChem CID: 118301917
• Molecular Formula: C26H32O5
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.22
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
• SMILES: CCOc1cccc(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)c1
• InChI: InChI=1S/C26H32O5/c1-3-29-22-8-5-9-23(15-22)31-24-12-18(13-24)16-30-21-7-4-6-20(14-21)25(19-10-11-19)17(2)26(27)28/h4-9,14-15,17-19,24-25H,3,10-13,16H2,1-2H3,(H,27,28)/t17-,18?,24?,25-/m0/s1
• InChIKey: DEGSDLXMZCPMHH-XCZWJLLFSA-N
• XLogP: 5.54
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (CID 118301917) is (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is CCOc1cccc(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)c1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

The InChIKey is DEGSDLXMZCPMHH-XCZWJLLFSA-N. The full InChI is InChI=1S/C26H32O5/c1-3-29-22-8-5-9-23(15-22)31-24-12-18(13-24)16-30-21-7-4-6-20(14-21)25(19-10-11-19)17(2)26(27)28/h4-9,14-15,17-19,24-25H,3,10-13,16H2,1-2H3,(H,27,28)/t17-,18?,24?,25-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 424.54 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118301917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).