(2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C28H31F3N4O5S — CID 44550689

About (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550689) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• PubChem CID: 44550689
• Molecular Formula: C28H31F3N4O5S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.20
• IUPAC Name: (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)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)ccc1OCCCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C28H31F3N4O5S/c29-28(30,31)20-6-3-8-22(17-20)41(38,39)35-24(27(36)37)16-18-9-12-25(23(32)15-18)40-14-2-1-7-21-11-10-19-5-4-13-33-26(19)34-21/h3,6,8-12,15,17,24,35H,1-2,4-5,7,13-14,16,32H2,(H,33,34)(H,36,37)/t24-/m0/s1
• InChIKey: GFGRBKXJVOAPLF-DEOSSOPVSA-N
• XLogP: 4.42
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.42
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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550689) is (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)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)ccc1OCCCCc1ccc2c(n1)NCCC2.

What is the InChIKey of (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is GFGRBKXJVOAPLF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c29-28(30,31)20-6-3-8-22(17-20)41(38,39)35-24(27(36)37)16-18-9-12-25(23(32)15-18)40-14-2-1-7-21-11-10-19-5-4-13-33-26(19)34-21/h3,6,8-12,15,17,24,35H,1-2,4-5,7,13-14,16,32H2,(H,33,34)(H,36,37)/t24-/m0/s1.

What are the key properties of (2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

(2S)-3-[3-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 592.64 g/mol, XLogP of 4.42, 12 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).