2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid

C21H33N3O5 — CID 175194563

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid (PubChem CID 175194563) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
• PubChem CID: 175194563
• Molecular Formula: C21H33N3O5
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.24
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCCCOCCc1ccc2c(n1)CCCN2)C(=O)O
• InChI: InChI=1S/C21H33N3O5/c1-21(2,3)29-20(27)24-18(19(25)26)7-4-5-13-28-14-11-15-9-10-16-17(23-15)8-6-12-22-16/h9-10,18,22H,4-8,11-14H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: ILULZKINJWHHHT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	3.15
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 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid (CID 175194563) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid is CC(C)(C)OC(=O)NC(CCCCOCCc1ccc2c(n1)CCCN2)C(=O)O.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?

The InChIKey is ILULZKINJWHHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-21(2,3)29-20(27)24-18(19(25)26)7-4-5-13-28-14-11-15-9-10-16-17(23-15)8-6-12-22-16/h9-10,18,22H,4-8,11-14H2,1-3H3,(H,24,27)(H,25,26).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid is sourced from PubChem (CID 175194563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).