methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C23H38N4O4 — CID 139473676

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 139473676) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• PubChem CID: 139473676
• Molecular Formula: C23H38N4O4
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.29
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• SMILES: COC(=O)C(CCN(C)CCCCc1ccc2c(n1)NCCC2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H38N4O4/c1-23(2,3)31-22(29)26-19(21(28)30-5)13-16-27(4)15-7-6-10-18-12-11-17-9-8-14-24-20(17)25-18/h11-12,19H,6-10,13-16H2,1-5H3,(H,24,25)(H,26,29)
• InChIKey: IAWFMNHHXQERPJ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 139473676) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is COC(=O)C(CCN(C)CCCCc1ccc2c(n1)NCCC2)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The InChIKey is IAWFMNHHXQERPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-23(2,3)31-22(29)26-19(21(28)30-5)13-16-27(4)15-7-6-10-18-12-11-17-9-8-14-24-20(17)25-18/h11-12,19H,6-10,13-16H2,1-5H3,(H,24,25)(H,26,29).

What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 434.58 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 139473676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).