2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid

C39H71NO9S — CID 162115574

About 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 162115574) has the molecular formula C39H71NO9S and a molecular weight of 730.06 g/mol. Its IUPAC name is 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid
• PubChem CID: 162115574
• Molecular Formula: C39H71NO9S
• Molecular Weight: 730.06 g/mol
• Exact Mass: 729.48
• IUPAC Name: 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid
• SMILES: CC(C)C(CC(=O)CCCCCCCSCCCCCC(=O)CC(CCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C39H71NO9S/c1-30(2)34(38(3,4)5)28-33(42)18-13-10-9-11-15-25-50-26-16-12-14-17-32(41)27-31(37(46)49-39(6,7)8)19-20-35(43)40-21-22-47-23-24-48-29-36(44)45/h30-31,34H,9-29H2,1-8H3,(H,40,43)(H,44,45)
• InChIKey: DURJNCDXQMYGCH-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 145.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.06
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid (CID 162115574) is 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid is CC(C)C(CC(=O)CCCCCCCSCCCCCC(=O)CC(CCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid?

The InChIKey is DURJNCDXQMYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71NO9S/c1-30(2)34(38(3,4)5)28-33(42)18-13-10-9-11-15-25-50-26-16-12-14-17-32(41)27-31(37(46)49-39(6,7)8)19-20-35(43)40-21-22-47-23-24-48-29-36(44)45/h30-31,34H,9-29H2,1-8H3,(H,40,43)(H,44,45).

What are the key properties of 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 730.06 g/mol, XLogP of 7.83, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[11-(11,11-dimethyl-8-oxo-10-propan-2-yldodecyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoundecanoyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 162115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).