(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C25H27F3N4O5S — CID 44550447

About (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550447) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• PubChem CID: 44550447
• Molecular Formula: C25H27F3N4O5S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.17
• IUPAC Name: (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• SMILES: Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1
• InChI: InChI=1S/C25H27F3N4O5S/c26-25(27,28)18-6-5-7-19(16-18)38(35,36)32-21(24(33)34)15-17-9-10-22(20(29)14-17)37-13-4-3-12-31-23-8-1-2-11-30-23/h1-2,5-11,14,16,21,32H,3-4,12-13,15,29H2,(H,30,31)(H,33,34)/t21-/m0/s1
• InChIKey: AEFPUSNNPXBSKD-NRFANRHFSA-N
• XLogP: 3.93
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550447) is (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1.

What is the InChIKey of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is AEFPUSNNPXBSKD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c26-25(27,28)18-6-5-7-19(16-18)38(35,36)32-21(24(33)34)15-17-9-10-22(20(29)14-17)37-13-4-3-12-31-23-8-1-2-11-30-23/h1-2,5-11,14,16,21,32H,3-4,12-13,15,29H2,(H,30,31)(H,33,34)/t21-/m0/s1.

What are the key properties of (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

(2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 552.58 g/mol, XLogP of 3.93, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-amino-4-[4-(pyridin-2-ylamino)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).