(2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid

C₂₂H₂₅NO₄ — CID 25116956

About (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (PubChem CID 25116956) has the molecular formula C₂₂H₂₅NO₄ and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
• PubChem CID: 25116956
• Molecular Formula: C₂₂H₂₅NO₄
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.18
• IUPAC Name: (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-2-26-21(22(24)25)14-17-9-6-10-18(13-17)20-15-19(27-23-20)12-11-16-7-4-3-5-8-16/h3-10,13,19,21H,2,11-12,14-15H2,1H3,(H,24,25)/t19?,21-/m0/s1
• InChIKey: HAMXNMHJIWXEJM-QWAKEFERSA-N
• XLogP: 3.84
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (CID 25116956) is (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O.

What is the InChIKey of (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?

The InChIKey is HAMXNMHJIWXEJM-QWAKEFERSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-26-21(22(24)25)14-17-9-6-10-18(13-17)20-15-19(27-23-20)12-11-16-7-4-3-5-8-16/h3-10,13,19,21H,2,11-12,14-15H2,1H3,(H,24,25)/t19?,21-/m0/s1.

What are the key properties of (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?

(2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 25116956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25116956 — identifiers, structure, computed properties (public domain)

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