(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid

C27H37AsO5 — CID 87791105

About (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 87791105) has the molecular formula C27H37AsO5 and a molecular weight of 516.51 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid
• PubChem CID: 87791105
• Molecular Formula: C27H37AsO5
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.19
• IUPAC Name: (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid
• SMILES: CCCCCC[As](CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
• InChI: InChI=1S/C27H37AsO5/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31)/t25-,28?/m0/s1
• InChIKey: PJJOYJPHKCGRRW-ALLRNTDFSA-N
• XLogP: 5.52
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid (CID 87791105) is (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid is CCCCCC[As](CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.

What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid?

The InChIKey is PJJOYJPHKCGRRW-ALLRNTDFSA-N. The full InChI is InChI=1S/C27H37AsO5/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31)/t25-,28?/m0/s1.

What are the key properties of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid?

(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 516.51 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87791105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).