(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid

C23H36N6O3 — CID 139463522

About (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid (PubChem CID 139463522) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid
• PubChem CID: 139463522
• Molecular Formula: C23H36N6O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.28
• IUPAC Name: (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid
• SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnn1C)C(=O)O
• InChI: InChI=1S/C23H36N6O3/c1-28-21(10-13-25-28)27-20(23(30)31)11-15-29(16-17-32-2)14-4-3-7-19-9-8-18-6-5-12-24-22(18)26-19/h8-10,13,20,27H,3-7,11-12,14-17H2,1-2H3,(H,24,26)(H,30,31)/t20-/m0/s1
• InChIKey: UOVLBHJSPBLLNQ-FQEVSTJZSA-N
• XLogP: 2.40
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid (CID 139463522) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid.

What is the SMILES notation for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid?

The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnn1C)C(=O)O.

What is the InChIKey of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid?

The InChIKey is UOVLBHJSPBLLNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-28-21(10-13-25-28)27-20(23(30)31)11-15-29(16-17-32-2)14-4-3-7-19-9-8-18-6-5-12-24-22(18)26-19/h8-10,13,20,27H,3-7,11-12,14-17H2,1-2H3,(H,24,26)(H,30,31)/t20-/m0/s1.

What are the key properties of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid?

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid has a molecular weight of 444.58 g/mol, XLogP of 2.40, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid is sourced from PubChem (CID 139463522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).