methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate

C14H29NO4PS- — CID 162711103

IUPACmethyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
SMILESCSC(C)(C)CCC(=O)NCCCCCCOP(C)(=O)[O-]
InChIInChI=1S/C14H30NO4PS/c1-14(2,21-4)10-9-13(16)15-11-7-5-6-8-12-19-20(3,17)18/h5-12H2,1-4H3,(H,15,16)(H,17,18)/p-1
InChIKeyCZTCMBFGCJYJQP-UHFFFAOYSA-M
MW338.43 g/mol
LogP2.78
Rot. Bonds12

About methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate

methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate (PubChem CID 162711103) has the molecular formula C14H29NO4PS- and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate.

Molecular Properties

Compound Namemethyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
PubChem CID162711103
Molecular FormulaC14H29NO4PS-
Molecular Weight338.43 g/mol
Exact Mass338.16
IUPAC Namemethyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
SMILESCSC(C)(C)CCC(=O)NCCCCCCOP(C)(=O)[O-]
InChIInChI=1S/C14H30NO4PS/c1-14(2,21-4)10-9-13(16)15-11-7-5-6-8-12-19-20(3,17)18/h5-12H2,1-4H3,(H,15,16)(H,17,18)/p-1
InChIKeyCZTCMBFGCJYJQP-UHFFFAOYSA-M
XLogP2.78
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
tert-butyl-[6-(tetradecanoylamino)hexoxy]phosphinic acid
CID 170389736
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
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
N-[6-[methoxy(methylsulfanyl)phosphoryl]oxyhexyl]hexadecanamide
CID 177366164
6-[(6,6-dimethyl-5-oxoheptanoyl)amino]hexyl iodo hydrogen phosphate
CID 155322185
N-butyl-4-methyl-4-(methyldisulfanyl)pentanamide
CID 89336031
methyl 5-(4-oxopentanoylamino)pentyl hydrogen phosphate
CID 140965700
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane
CID 157271265
methyl 5-(4-methoxybutylamino)-5-oxopentanoate
CID 87688310

Frequently Asked Questions

What is the IUPAC name of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
The IUPAC name of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate (CID 162711103) is methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate.
What is the SMILES notation for methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
The canonical SMILES for methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate is CSC(C)(C)CCC(=O)NCCCCCCOP(C)(=O)[O-].
What is the InChIKey of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
The InChIKey is CZTCMBFGCJYJQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30NO4PS/c1-14(2,21-4)10-9-13(16)15-11-7-5-6-8-12-19-20(3,17)18/h5-12H2,1-4H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate has a molecular weight of 338.43 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate is sourced from PubChem (CID 162711103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).