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

C21H30F3N2O5PS — CID 59384375

IUPAC[(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N2O5PS/c1-3-4-5-6-7-8-11-30-17-10-9-15(12-16(17)21(22,23)24)18-13-26-19(33-18)20(2,25)14-31-32(27,28)29/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H2,27,28,29)/t20-/m0/s1
InChIKeyJYIWELIWYZVXHB-FQEVSTJZSA-N
MW510.52 g/mol
LogP5.85
Rot. Bonds13

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

[(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59384375) has the molecular formula C21H30F3N2O5PS and a molecular weight of 510.52 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID59384375
Molecular FormulaC21H30F3N2O5PS
Molecular Weight510.52 g/mol
Exact Mass510.16
IUPAC Name[(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N2O5PS/c1-3-4-5-6-7-8-11-30-17-10-9-15(12-16(17)21(22,23)24)18-13-26-19(33-18)20(2,25)14-31-32(27,28)29/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H2,27,28,29)/t20-/m0/s1
InChIKeyJYIWELIWYZVXHB-FQEVSTJZSA-N
XLogP5.85
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 59384375) is [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is JYIWELIWYZVXHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H30F3N2O5PS/c1-3-4-5-6-7-8-11-30-17-10-9-15(12-16(17)21(22,23)24)18-13-26-19(33-18)20(2,25)14-31-32(27,28)29/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H2,27,28,29)/t20-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 510.52 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).