[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid

About [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid

[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid (PubChem CID 160614375) has the molecular formula C24H50NO12PS and a molecular weight of 607.70 g/mol. Its IUPAC name is [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name	[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid
PubChem CID	160614375
Molecular Formula	C24H50NO12PS
Molecular Weight	607.70 g/mol
Exact Mass	607.28
IUPAC Name	[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid
SMILES	CC(C)CCOCC(COCCSCCC(=O)NCCCC(C)(O)P(=O)(O)O)OCC(CO)OCC(O)CO
InChI	InChI=1S/C24H50NO12PS/c1-19(2)5-9-34-16-22(37-18-21(14-27)36-15-20(28)13-26)17-35-10-12-39-11-6-23(29)25-8-4-7-24(3,30)38(31,32)33/h19-22,26-28,30H,4-18H2,1-3H3,(H,25,29)(H2,31,32,33)
InChIKey	BTUQOTGTZOIXOB-UHFFFAOYSA-N
XLogP	0.09
TPSA	204.47 Å²
H-Bond Donors	7
H-Bond Acceptors	11
Rotatable Bonds	26
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid?

The IUPAC name of [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid (CID 160614375) is [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid.

What is the SMILES notation for [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid?

The canonical SMILES for [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid is CC(C)CCOCC(COCCSCCC(=O)NCCCC(C)(O)P(=O)(O)O)OCC(CO)OCC(O)CO.

What is the InChIKey of [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid?

The InChIKey is BTUQOTGTZOIXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50NO12PS/c1-19(2)5-9-34-16-22(37-18-21(14-27)36-15-20(28)13-26)17-35-10-12-39-11-6-23(29)25-8-4-7-24(3,30)38(31,32)33/h19-22,26-28,30H,4-18H2,1-3H3,(H,25,29)(H2,31,32,33).

What are the key properties of [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid?

[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid has a molecular weight of 607.70 g/mol, XLogP of 0.09, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid is sourced from PubChem (CID 160614375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).