4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C17H32N2O8 — CID 167337700

About 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 167337700) has the molecular formula C17H32N2O8 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 167337700
• Molecular Formula: C17H32N2O8
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.22
• IUPAC Name: 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C17H32N2O8/c1-17(2,3)27-16(23)19-7-9-25-11-13-26-12-10-24-8-6-18-14(20)4-5-15(21)22/h4-13H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
• InChIKey: SPHASNIMQMROGY-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.45
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
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 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 167337700) is 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is SPHASNIMQMROGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O8/c1-17(2,3)27-16(23)19-7-9-25-11-13-26-12-10-24-8-6-18-14(20)4-5-15(21)22/h4-13H2,1-3H3,(H,18,20)(H,19,23)(H,21,22).

What are the key properties of 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 392.45 g/mol, XLogP of 0.54, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167337700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).