methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid

C22H42NO7PS — CID 163441376

IUPACmethyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid
SMILESCSCCC(=O)CCCCCCC(=O)NCCOC(=O)CCCCCCCOP(C)(=O)O
InChIInChI=1S/C22H42NO7PS/c1-31(27,28)30-17-11-7-3-4-10-14-22(26)29-18-16-23-21(25)13-9-6-5-8-12-20(24)15-19-32-2/h3-19H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyAZXSHYRZXPBSRS-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.48
Rot. Bonds22

About methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid

methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid (PubChem CID 163441376) has the molecular formula C22H42NO7PS and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid
PubChem CID163441376
Molecular FormulaC22H42NO7PS
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Namemethyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid
SMILESCSCCC(=O)CCCCCCC(=O)NCCOC(=O)CCCCCCCOP(C)(=O)O
InChIInChI=1S/C22H42NO7PS/c1-31(27,28)30-17-11-7-3-4-10-14-22(26)29-18-16-23-21(25)13-9-6-5-8-12-20(24)15-19-32-2/h3-19H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyAZXSHYRZXPBSRS-UHFFFAOYSA-N
XLogP4.48
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl-[6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]phosphinic acid
CID 162711098
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
CID 122427742
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
methyl-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[6-(3-methylsulfanylpropanoylamino)hexoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy]phosphinate
CID 162711085
potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate
CID 162033764
methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
CID 160766083
dodecyl 3-(octanoylamino)propanoate
CID 91714455
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
5-[hydroxy(methyl)phosphoryl]oxypentanoic acid
CID 139636947
2-(dodecanoylamino)ethyl 2-aminoacetate
CID 166463267
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746

Frequently Asked Questions

What is the IUPAC name of methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid?
The IUPAC name of methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid (CID 163441376) is methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid.
What is the SMILES notation for methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid?
The canonical SMILES for methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid is CSCCC(=O)CCCCCCC(=O)NCCOC(=O)CCCCCCCOP(C)(=O)O.
What is the InChIKey of methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid?
The InChIKey is AZXSHYRZXPBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42NO7PS/c1-31(27,28)30-17-11-7-3-4-10-14-22(26)29-18-16-23-21(25)13-9-6-5-8-12-20(24)15-19-32-2/h3-19H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid?
methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid has a molecular weight of 495.62 g/mol, XLogP of 4.48, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid is sourced from PubChem (CID 163441376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).