(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid

C31H56N2O8 — CID 137429269

About (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid

(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid (PubChem CID 137429269) has the molecular formula C31H56N2O8 and a molecular weight of 584.80 g/mol. Its IUPAC name is (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid
• PubChem CID: 137429269
• Molecular Formula: C31H56N2O8
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.40
• IUPAC Name: (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid
• SMILES: CC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(C)=O)C(=O)O
• InChI: InChI=1S/C31H56N2O8/c1-26(34)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-30(37)33-28(31(38)39)19-20-29(36)32-21-22-40-23-24-41-25-27(2)35/h28H,3-25H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t28-/m0/s1
• InChIKey: BDNREABDHVSHGA-NDEPHWFRSA-N
• XLogP: 4.91
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	4.91
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 (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid?

The IUPAC name of (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid (CID 137429269) is (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid is CC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(C)=O)C(=O)O.

What is the InChIKey of (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid?

The InChIKey is BDNREABDHVSHGA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H56N2O8/c1-26(34)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-30(37)33-28(31(38)39)19-20-29(36)32-21-22-40-23-24-41-25-27(2)35/h28H,3-25H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t28-/m0/s1.

What are the key properties of (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid?

(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid has a molecular weight of 584.80 g/mol, XLogP of 4.91, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 137429269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).