(2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine

C26H48F3N5O3 — CID 166106708

About (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine

(2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine (PubChem CID 166106708) has the molecular formula C26H48F3N5O3 and a molecular weight of 535.70 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine
• PubChem CID: 166106708
• Molecular Formula: C26H48F3N5O3
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.37
• IUPAC Name: (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine
• SMILES: C.C/C=N/C.CC.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C20H31F3N4O3.C3H7N.C2H6.CH4/c21-20(22,23)14-30-13-12-27(11-8-17(24)19(28)29)10-2-1-5-16-7-6-15-4-3-9-25-18(15)26-16;1-3-4-2;1-2;/h6-7,17H,1-5,8-14,24H2,(H,25,26)(H,28,29);3H,1-2H3;1-2H3;1H4/b;4-3+;;/t17-;;;/m0.../s1
• InChIKey: IIMJZQWUULYJLE-HHZNUPIASA-N
• XLogP: 4.81
• TPSA: 113.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine?

The IUPAC name of (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine (CID 166106708) is (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine.

What is the SMILES notation for (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine?

The canonical SMILES for (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine is C.C/C=N/C.CC.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine?

The InChIKey is IIMJZQWUULYJLE-HHZNUPIASA-N. The full InChI is InChI=1S/C20H31F3N4O3.C3H7N.C2H6.CH4/c21-20(22,23)14-30-13-12-27(11-8-17(24)19(28)29)10-2-1-5-16-7-6-15-4-3-9-25-18(15)26-16;1-3-4-2;1-2;/h6-7,17H,1-5,8-14,24H2,(H,25,26)(H,28,29);3H,1-2H3;1-2H3;1H4/b;4-3+;;/t17-;;;/m0.../s1.

What are the key properties of (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine?

(2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine has a molecular weight of 535.70 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine is sourced from PubChem (CID 166106708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).