3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

C25H36N4O3S — CID 88614834

About 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid (PubChem CID 88614834) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
• PubChem CID: 88614834
• Molecular Formula: C25H36N4O3S
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.25
• IUPAC Name: 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
• SMILES: CCCCCCCCC/C=C\C=C\[C@H](SCCC(=O)O)[C@H](O)c1cccc(-c2nn[nH]n2)c1
• InChI: InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m0/s1
• InChIKey: YPHOSUPSOWQQCB-XLZHFPMPSA-N
• XLogP: 5.73
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?

The IUPAC name of 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid (CID 88614834) is 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?

The canonical SMILES for 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid is CCCCCCCCC/C=C\C=C\[C@H](SCCC(=O)O)[C@H](O)c1cccc(-c2nn[nH]n2)c1.

What is the InChIKey of 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?

The InChIKey is YPHOSUPSOWQQCB-XLZHFPMPSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m0/s1.

What are the key properties of 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?

3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid has a molecular weight of 472.66 g/mol, XLogP of 5.73, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 88614834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).