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

C20H28F3N2O6PS — CID 24860613

IUPAC[(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCOCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3N2O6PS/c1-3-4-5-8-29-9-10-30-16-7-6-14(11-15(16)20(21,22)23)17-12-25-18(33-17)19(2,24)13-31-32(26,27)28/h6-7,11-12H,3-5,8-10,13,24H2,1-2H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyVZMMWAPTAUAHJO-IBGZPJMESA-N
MW512.49 g/mol
LogP4.70
Rot. Bonds13

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

[(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 24860613) has the molecular formula C20H28F3N2O6PS and a molecular weight of 512.49 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID24860613
Molecular FormulaC20H28F3N2O6PS
Molecular Weight512.49 g/mol
Exact Mass512.14
IUPAC Name[(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCOCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3N2O6PS/c1-3-4-5-8-29-9-10-30-16-7-6-14(11-15(16)20(21,22)23)17-12-25-18(33-17)19(2,24)13-31-32(26,27)28/h6-7,11-12H,3-5,8-10,13,24H2,1-2H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyVZMMWAPTAUAHJO-IBGZPJMESA-N
XLogP4.70
TPSA124.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 24860613) is [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is CCCCCOCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is VZMMWAPTAUAHJO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28F3N2O6PS/c1-3-4-5-8-29-9-10-30-16-7-6-14(11-15(16)20(21,22)23)17-12-25-18(33-17)19(2,24)13-31-32(26,27)28/h6-7,11-12H,3-5,8-10,13,24H2,1-2H3,(H2,26,27,28)/t19-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 512.49 g/mol, XLogP of 4.70, 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-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 24860613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).