[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate

C21H26ClF3NO4PS — CID 58022592

IUPAC[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate
SMILESCCC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C21H26ClF3NO4PS/c1-2-10-20(26,14-30-31(27,28)29)11-4-5-15-8-9-18(13-19(15)22)32-17-7-3-6-16(12-17)21(23,24)25/h3,6-9,12-13H,2,4-5,10-11,14,26H2,1H3,(H2,27,28,29)/t20-/m1/s1
InChIKeyFTEOFGWYQRUMEM-HXUWFJFHSA-N
MW511.93 g/mol
LogP6.44
Rot. Bonds11

About [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate

[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate (PubChem CID 58022592) has the molecular formula C21H26ClF3NO4PS and a molecular weight of 511.93 g/mol. Its IUPAC name is [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate
PubChem CID58022592
Molecular FormulaC21H26ClF3NO4PS
Molecular Weight511.93 g/mol
Exact Mass511.10
IUPAC Name[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate
SMILESCCC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C21H26ClF3NO4PS/c1-2-10-20(26,14-30-31(27,28)29)11-4-5-15-8-9-18(13-19(15)22)32-17-7-3-6-16(12-17)21(23,24)25/h3,6-9,12-13H,2,4-5,10-11,14,26H2,1H3,(H2,27,28,29)/t20-/m1/s1
InChIKeyFTEOFGWYQRUMEM-HXUWFJFHSA-N
XLogP6.44
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.93
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate (CID 58022592) is [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate is CCC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate?
The InChIKey is FTEOFGWYQRUMEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26ClF3NO4PS/c1-2-10-20(26,14-30-31(27,28)29)11-4-5-15-8-9-18(13-19(15)22)32-17-7-3-6-16(12-17)21(23,24)25/h3,6-9,12-13H,2,4-5,10-11,14,26H2,1H3,(H2,27,28,29)/t20-/m1/s1.
What are the key properties of [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate?
[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate has a molecular weight of 511.93 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate is sourced from PubChem (CID 58022592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).