(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C24H24F3N5O8S — CID 86754336

About (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86754336) has the molecular formula C24H24F3N5O8S and a molecular weight of 599.54 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86754336
• Molecular Formula: C24H24F3N5O8S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 599.13
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNc2ncccn2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N5O6S.C2HF3O2/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22;3-2(4,5)1(6)7/h1-12,19,27H,13-15H2,(H,26,28)(H,29,30)(H,23,24,25);(H,6,7)/t19-;/m0./s1
• InChIKey: QCRFLNDWQGSNKE-FYZYNONXSA-N
• XLogP: 1.76
• TPSA: 196.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 86754336) is (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNc2ncccn2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QCRFLNDWQGSNKE-FYZYNONXSA-N. The full InChI is InChI=1S/C22H23N5O6S.C2HF3O2/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22;3-2(4,5)1(6)7/h1-12,19,27H,13-15H2,(H,26,28)(H,29,30)(H,23,24,25);(H,6,7)/t19-;/m0./s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 599.54 g/mol, XLogP of 1.76, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86754336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).