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

C19H22ClF3NO4PS — CID 58022607

IUPAC[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
SMILESC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c1-18(24,12-28-29(25,26)27)9-3-4-13-7-8-16(11-17(13)20)30-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11H,3-4,9,12,24H2,1H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyDECTVBHEYKQNGG-GOSISDBHSA-N
MW483.88 g/mol
LogP5.66
Rot. Bonds9

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

[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate (PubChem CID 58022607) has the molecular formula C19H22ClF3NO4PS and a molecular weight of 483.88 g/mol. Its IUPAC name is [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
PubChem CID58022607
Molecular FormulaC19H22ClF3NO4PS
Molecular Weight483.88 g/mol
Exact Mass483.06
IUPAC Name[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
SMILESC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c1-18(24,12-28-29(25,26)27)9-3-4-13-7-8-16(11-17(13)20)30-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11H,3-4,9,12,24H2,1H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyDECTVBHEYKQNGG-GOSISDBHSA-N
XLogP5.66
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.88
LogP ≤ 55.66
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-methylpentyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate (CID 58022607) is [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate is C[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-methylpentyl] dihydrogen phosphate?
The InChIKey is DECTVBHEYKQNGG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22ClF3NO4PS/c1-18(24,12-28-29(25,26)27)9-3-4-13-7-8-16(11-17(13)20)30-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11H,3-4,9,12,24H2,1H3,(H2,25,26,27)/t18-/m1/s1.
What are the key properties of [(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate?
[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate has a molecular weight of 483.88 g/mol, XLogP of 5.66, 9 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-methylpentyl] dihydrogen phosphate is sourced from PubChem (CID 58022607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).