(2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride

C24H34ClFN4O3 — CID 139464190

About (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride

(2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride (PubChem CID 139464190) has the molecular formula C24H34ClFN4O3 and a molecular weight of 481.01 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
• PubChem CID: 139464190
• Molecular Formula: C24H34ClFN4O3
• Molecular Weight: 481.01 g/mol
• Exact Mass: 480.23
• IUPAC Name: (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
• SMILES: Cl.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C24H33FN4O3.ClH/c25-19-7-10-21(11-8-19)32-17-16-29(15-12-22(26)24(30)31)14-2-1-5-20-9-6-18-4-3-13-27-23(18)28-20;/h6-11,22H,1-5,12-17,26H2,(H,27,28)(H,30,31);1H/t22-;/m0./s1
• InChIKey: CDDUQNWQLBUHJC-FTBISJDPSA-N
• XLogP: 3.51
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.01
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride (CID 139464190) is (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride.

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

The canonical SMILES for (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride is Cl.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)C(=O)O.

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

The InChIKey is CDDUQNWQLBUHJC-FTBISJDPSA-N. The full InChI is InChI=1S/C24H33FN4O3.ClH/c25-19-7-10-21(11-8-19)32-17-16-29(15-12-22(26)24(30)31)14-2-1-5-20-9-6-18-4-3-13-27-23(18)28-20;/h6-11,22H,1-5,12-17,26H2,(H,27,28)(H,30,31);1H/t22-;/m0./s1.

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

(2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride has a molecular weight of 481.01 g/mol, XLogP of 3.51, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 139464190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).