[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H54N3O6P — CID 177463661

IUPAC[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)([O-])OCC[N+](C)(C)C)[C@@H](C)CC
InChIInChI=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)/t23-,25-/m0/s1
InChIKeyZURFNOBTEUFKLF-ZCYQVOJMSA-N
MW535.71 g/mol
LogP4.15
Rot. Bonds23

About [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177463661) has the molecular formula C26H54N3O6P and a molecular weight of 535.71 g/mol. Its IUPAC name is [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177463661
Molecular FormulaC26H54N3O6P
Molecular Weight535.71 g/mol
Exact Mass535.38
IUPAC Name[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)([O-])OCC[N+](C)(C)C)[C@@H](C)CC
InChIInChI=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)/t23-,25-/m0/s1
InChIKeyZURFNOBTEUFKLF-ZCYQVOJMSA-N
XLogP4.15
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 177463661) is [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)([O-])OCC[N+](C)(C)C)[C@@H](C)CC.
What is the InChIKey of [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZURFNOBTEUFKLF-ZCYQVOJMSA-N. 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)/t23-,25-/m0/s1.
What are the key properties of [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 535.71 g/mol, XLogP of 4.15, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3S)-1-(dodecylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177463661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).