[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate

C20H30F3N2O6PS — CID 91313187

IUPAC[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(C2=NOC([C@@](C)(N)COP(=O)(O)O)S2)cc1C(F)(F)F
InChIInChI=1S/C20H30F3N2O6PS/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)17-25-31-18(33-17)19(2,24)13-30-32(26,27)28/h9-10,12,18H,3-8,11,13,24H2,1-2H3,(H2,26,27,28)/t18?,19-/m0/s1
InChIKeyOQGVCKMVQDZOCZ-GGYWPGCISA-N
MW514.50 g/mol
LogP5.02
Rot. Bonds13

About [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate

[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate (PubChem CID 91313187) has the molecular formula C20H30F3N2O6PS and a molecular weight of 514.50 g/mol. Its IUPAC name is [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate
PubChem CID91313187
Molecular FormulaC20H30F3N2O6PS
Molecular Weight514.50 g/mol
Exact Mass514.15
IUPAC Name[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(C2=NOC([C@@](C)(N)COP(=O)(O)O)S2)cc1C(F)(F)F
InChIInChI=1S/C20H30F3N2O6PS/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)17-25-31-18(33-17)19(2,24)13-30-32(26,27)28/h9-10,12,18H,3-8,11,13,24H2,1-2H3,(H2,26,27,28)/t18?,19-/m0/s1
InChIKeyOQGVCKMVQDZOCZ-GGYWPGCISA-N
XLogP5.02
TPSA123.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.02
H-Bond Donors ≤ 53
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

[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
CID 58725013
[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 59384431
[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 143622435
[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate
CID 143622422
[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
CID 78029336
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24860921
[(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 59384370
[(2S)-2-amino-2-[5-[4-[6-(4-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384318
[(2S)-2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24861374
[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384307
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
[(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24861372

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate (CID 91313187) is [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(C2=NOC([C@@](C)(N)COP(=O)(O)O)S2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate?
The InChIKey is OQGVCKMVQDZOCZ-GGYWPGCISA-N. The full InChI is InChI=1S/C20H30F3N2O6PS/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)17-25-31-18(33-17)19(2,24)13-30-32(26,27)28/h9-10,12,18H,3-8,11,13,24H2,1-2H3,(H2,26,27,28)/t18?,19-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate has a molecular weight of 514.50 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 91313187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).