4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate

C23H47N3O8 — CID 11799356

About 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate

4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate (PubChem CID 11799356) has the molecular formula C23H47N3O8 and a molecular weight of 493.64 g/mol. Its IUPAC name is 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate.

Molecular Properties

• Compound Name: 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate
• PubChem CID: 11799356
• Molecular Formula: C23H47N3O8
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.34
• IUPAC Name: 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(C)(C)OC(=O)N[C@@H](CCCC[NH2+]CCCC[NH3+])C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H39N3O4.2C2H4O2/c1-18(2,3)25-16(23)15(22-17(24)26-19(4,5)6)11-7-9-13-21-14-10-8-12-20;2*1-2(3)4/h15,21H,7-14,20H2,1-6H3,(H,22,24);2*1H3,(H,3,4)/t15-;;/m0../s1
• InChIKey: REXIXKOEDKGNEC-CKUXDGONSA-N
• XLogP: -1.51
• TPSA: 189.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	-1.51
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 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate?

The IUPAC name of 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate (CID 11799356) is 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate.

What is the SMILES notation for 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate?

The canonical SMILES for 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)(C)OC(=O)N[C@@H](CCCC[NH2+]CCCC[NH3+])C(=O)OC(C)(C)C.

What is the InChIKey of 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate?

The InChIKey is REXIXKOEDKGNEC-CKUXDGONSA-N. The full InChI is InChI=1S/C19H39N3O4.2C2H4O2/c1-18(2,3)25-16(23)15(22-17(24)26-19(4,5)6)11-7-9-13-21-14-10-8-12-20;2*1-2(3)4/h15,21H,7-14,20H2,1-6H3,(H,22,24);2*1H3,(H,3,4)/t15-;;/m0../s1.

What are the key properties of 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate?

4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate has a molecular weight of 493.64 g/mol, XLogP of -1.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azaniumylbutyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium diacetate is sourced from PubChem (CID 11799356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).