bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate

C26H48N2O8 — CID 59884267

About bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate

bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate (PubChem CID 59884267) has the molecular formula C26H48N2O8 and a molecular weight of 516.68 g/mol. Its IUPAC name is bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate.

Molecular Properties

• Compound Name: bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate
• PubChem CID: 59884267
• Molecular Formula: C26H48N2O8
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.34
• IUPAC Name: bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate
• SMILES: CC(C)COC(=O)C[C@H](NCCN[C@@H](CC(=O)OCC(C)C)C(=O)OCC(C)C)C(=O)OCC(C)C
• InChI: InChI=1S/C26H48N2O8/c1-17(2)13-33-23(29)11-21(25(31)35-15-19(5)6)27-9-10-28-22(26(32)36-16-20(7)8)12-24(30)34-14-18(3)4/h17-22,27-28H,9-16H2,1-8H3/t21-,22-/m0/s1
• InChIKey: RABLDTWNTLSJLR-VXKWHMMOSA-N
• XLogP: 2.48
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate?

The IUPAC name of bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate (CID 59884267) is bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate.

What is the SMILES notation for bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate?

The canonical SMILES for bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate is CC(C)COC(=O)C[C@H](NCCN[C@@H](CC(=O)OCC(C)C)C(=O)OCC(C)C)C(=O)OCC(C)C.

What is the InChIKey of bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate?

The InChIKey is RABLDTWNTLSJLR-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H48N2O8/c1-17(2)13-33-23(29)11-21(25(31)35-15-19(5)6)27-9-10-28-22(26(32)36-16-20(7)8)12-24(30)34-14-18(3)4/h17-22,27-28H,9-16H2,1-8H3/t21-,22-/m0/s1.

What are the key properties of bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate?

bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate has a molecular weight of 516.68 g/mol, XLogP of 2.48, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate is sourced from PubChem (CID 59884267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).