[(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate

C10H24NO7PS — CID 88991792

IUPAC[(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate
SMILESCC[C@H](C)O[C@H](COP(=O)(O)O)CN(CC)S(C)(=O)=O
InChIInChI=1S/C10H24NO7PS/c1-5-9(3)18-10(8-17-19(12,13)14)7-11(6-2)20(4,15)16/h9-10H,5-8H2,1-4H3,(H2,12,13,14)/t9-,10-/m0/s1
InChIKeyYAVFXSWSOXCJKU-UWVGGRQHSA-N
MW333.34 g/mol
LogP0.56
Rot. Bonds10

About [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate

[(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate (PubChem CID 88991792) has the molecular formula C10H24NO7PS and a molecular weight of 333.34 g/mol. Its IUPAC name is [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate
PubChem CID88991792
Molecular FormulaC10H24NO7PS
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name[(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate
SMILESCC[C@H](C)O[C@H](COP(=O)(O)O)CN(CC)S(C)(=O)=O
InChIInChI=1S/C10H24NO7PS/c1-5-9(3)18-10(8-17-19(12,13)14)7-11(6-2)20(4,15)16/h9-10H,5-8H2,1-4H3,(H2,12,13,14)/t9-,10-/m0/s1
InChIKeyYAVFXSWSOXCJKU-UWVGGRQHSA-N
XLogP0.56
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-ethylbutyl)methanesulfonamide
CID 60764490
N-[(2R)-2-[(2S)-butan-2-yl]oxy-4-hydroxybutyl]-N-(2-methylbutan-2-yl)methanesulfonamide
CID 89118519
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
2-butan-2-yloxypropyl methanesulfonate
CID 118371475
CID 87184341
CID 87184341
CID 131883274
CID 131883274
(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate
CID 89177803
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
N-ethyl-N-(2-propan-2-yloxyethyl)methanesulfonamide
CID 118241668
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate (CID 88991792) is [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate is CC[C@H](C)O[C@H](COP(=O)(O)O)CN(CC)S(C)(=O)=O.
What is the InChIKey of [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate?
The InChIKey is YAVFXSWSOXCJKU-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H24NO7PS/c1-5-9(3)18-10(8-17-19(12,13)14)7-11(6-2)20(4,15)16/h9-10H,5-8H2,1-4H3,(H2,12,13,14)/t9-,10-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate?
[(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate has a molecular weight of 333.34 g/mol, XLogP of 0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-butan-2-yl]oxy-3-[ethyl(methylsulfonyl)amino]propyl] dihydrogen phosphate is sourced from PubChem (CID 88991792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).