2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H55N3O6P+ — CID 101488435

About 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101488435) has the molecular formula C26H55N3O6P+ and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 101488435
• Molecular Formula: C26H55N3O6P+
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.38
• IUPAC Name: 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)(O)OCC[N+](C)(C)C)[C@@H](C)CC
• InChI: InChI=1S/C26H54N3O6P/c1-7-9-10-11-12-13-14-15-16-17-19-27-26(31)25(23(3)8-2)28-24(30)18-21-34-36(32,33)35-22-20-29(4,5)6/h23,25H,7-22H2,1-6H3,(H2-,27,28,30,31,32,33)/p+1/t23-,25-/m0/s1
• InChIKey: ZURFNOBTEUFKLF-ZCYQVOJMSA-O
• XLogP: 4.78
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101488435) is 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)(O)OCC[N+](C)(C)C)[C@@H](C)CC.

What is the InChIKey of 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZURFNOBTEUFKLF-ZCYQVOJMSA-O. The full InChI is InChI=1S/C26H54N3O6P/c1-7-9-10-11-12-13-14-15-16-17-19-27-26(31)25(23(3)8-2)28-24(30)18-21-34-36(32,33)35-22-20-29(4,5)6/h23,25H,7-22H2,1-6H3,(H2-,27,28,30,31,32,33)/p+1/t23-,25-/m0/s1.

What are the key properties of 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 536.72 g/mol, XLogP of 4.78, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101488435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).