20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid

C33H60N2O9 — CID 88960125

About 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid (PubChem CID 88960125) has the molecular formula C33H60N2O9 and a molecular weight of 628.85 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
• PubChem CID: 88960125
• Molecular Formula: C33H60N2O9
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.43
• IUPAC Name: 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
• SMILES: CCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C33H60N2O9/c1-2-28(36)27-44-26-25-43-24-23-34-30(37)22-21-29(33(41)42)35-31(38)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-32(39)40/h29H,2-27H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/t29-/m0/s1
• InChIKey: OWUXQEHLKAVUAA-LJAQVGFWSA-N
• XLogP: 5.57
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
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 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid (CID 88960125) is 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid is CCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid?

The InChIKey is OWUXQEHLKAVUAA-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H60N2O9/c1-2-28(36)27-44-26-25-43-24-23-34-30(37)22-21-29(33(41)42)35-31(38)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-32(39)40/h29H,2-27H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/t29-/m0/s1.

What are the key properties of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid has a molecular weight of 628.85 g/mol, XLogP of 5.57, 33 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 88960125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).