3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

C21H26FN3O6S — CID 51721337

About 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (PubChem CID 51721337) has the molecular formula C21H26FN3O6S and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
• PubChem CID: 51721337
• Molecular Formula: C21H26FN3O6S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
• SMILES: O=C(O)CCn1cc([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21
• InChI: InChI=1S/C21H26FN3O6S/c22-14-1-2-16-17(12-25(18(16)11-14)5-3-19(26)27)20(21(28)29)24-8-6-23(7-9-24)15-4-10-32(30,31)13-15/h1-2,11-12,15,20H,3-10,13H2,(H,26,27)(H,28,29)/t15-,20-/m1/s1
• InChIKey: CGIDWRLEKBXLTF-FOIQADDNSA-N
• XLogP: 1.19
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

The IUPAC name of 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (CID 51721337) is 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is O=C(O)CCn1cc([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21.

What is the InChIKey of 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

The InChIKey is CGIDWRLEKBXLTF-FOIQADDNSA-N. The full InChI is InChI=1S/C21H26FN3O6S/c22-14-1-2-16-17(12-25(18(16)11-14)5-3-19(26)27)20(21(28)29)24-8-6-23(7-9-24)15-4-10-32(30,31)13-15/h1-2,11-12,15,20H,3-10,13H2,(H,26,27)(H,28,29)/t15-,20-/m1/s1.

What are the key properties of 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid has a molecular weight of 467.52 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is sourced from PubChem (CID 51721337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).