(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid

C20H25F5N4O6S — CID 15463679

About (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid

(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (PubChem CID 15463679) has the molecular formula C20H25F5N4O6S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
• PubChem CID: 15463679
• Molecular Formula: C20H25F5N4O6S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.14
• IUPAC Name: (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
• SMILES: O=C(CCC1CCNCC1)NCCC(=O)NC[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
• InChI: InChI=1S/C20H25F5N4O6S/c21-14-15(22)17(24)19(18(25)16(14)23)36(34,35)29-11(20(32)33)9-28-13(31)5-8-27-12(30)2-1-10-3-6-26-7-4-10/h10-11,26,29H,1-9H2,(H,27,30)(H,28,31)(H,32,33)/t11-/m0/s1
• InChIKey: RSMGISWVZFEMLJ-NSHDSACASA-N
• XLogP: 0.52
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?

The IUPAC name of (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (CID 15463679) is (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is O=C(CCC1CCNCC1)NCCC(=O)NC[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O.

What is the InChIKey of (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?

The InChIKey is RSMGISWVZFEMLJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H25F5N4O6S/c21-14-15(22)17(24)19(18(25)16(14)23)36(34,35)29-11(20(32)33)9-28-13(31)5-8-27-12(30)2-1-10-3-6-26-7-4-10/h10-11,26,29H,1-9H2,(H,27,30)(H,28,31)(H,32,33)/t11-/m0/s1.

What are the key properties of (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?

(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid has a molecular weight of 544.50 g/mol, XLogP of 0.52, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 15463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).