Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate

C₁₆H₂₆N₂O₆ — CID 39791885

About Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate

Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate (PubChem CID 39791885) has the molecular formula C₁₆H₂₆N₂O₆ and a molecular weight of 342.39 g/mol. Its IUPAC name is bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate
• PubChem CID: 39791885
• Molecular Formula: C₁₆H₂₆N₂O₆
• Molecular Weight: 342.39 g/mol
• Exact Mass: 342.18
• IUPAC Name: bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate
• SMILES: CC(C)NC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)NC(C)C
• InChI: InChI=1S/C16H26N2O6/c1-9(2)17-15(21)11(5)23-13(19)7-8-14(20)24-12(6)16(22)18-10(3)4/h7-12H,1-6H3,(H,17,21)(H,18,22)/b8-7+/t11-,12-/m0/s1
• InChIKey: CXOCATCUHGGLMP-BRQSLIGTSA-N
• XLogP: 0.46
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.39
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate?

The IUPAC name of Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate (CID 39791885) is bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate.

What is the SMILES notation for Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate?

The canonical SMILES for Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate is CC(C)NC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)NC(C)C.

What is the InChIKey of Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate?

The InChIKey is CXOCATCUHGGLMP-BRQSLIGTSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-9(2)17-15(21)11(5)23-13(19)7-8-14(20)24-12(6)16(22)18-10(3)4/h7-12H,1-6H3,(H,17,21)(H,18,22)/b8-7+/t11-,12-/m0/s1.

What are the key properties of Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate?

Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate has a molecular weight of 342.39 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Bis[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 39791885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 39791885 — identifiers, structure, computed properties (public domain)

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