20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid

C28H52N2O7S — CID 145026882

About 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid

20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid (PubChem CID 145026882) has the molecular formula C28H52N2O7S and a molecular weight of 560.80 g/mol. Its IUPAC name is 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid
• PubChem CID: 145026882
• Molecular Formula: C28H52N2O7S
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.35
• IUPAC Name: 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid
• SMILES: CC(NC(O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)S
• InChI: InChI=1S/C28H52N2O7S/c1-22(28(37)38)29-25(32)21-20-23(27(35)36)30-24(31)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26(33)34/h22-23,25,29,32H,2-21H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: HXESAWILDXTECB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 153.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid (CID 145026882) is 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid is CC(NC(O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)S.

What is the InChIKey of 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid?

The InChIKey is HXESAWILDXTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O7S/c1-22(28(37)38)29-25(32)21-20-23(27(35)36)30-24(31)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26(33)34/h22-23,25,29,32H,2-21H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid?

20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid has a molecular weight of 560.80 g/mol, XLogP of 5.20, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 145026882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).