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

C18H20ClF3NO4PS — CID 58022564

IUPAC[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
SMILESC[C@@](N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C18H20ClF3NO4PS/c1-17(23,11-27-28(24,25)26)8-7-12-5-6-15(10-16(12)19)29-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyGUGQAAUCEGBIOI-QGZVFWFLSA-N
MW469.85 g/mol
LogP5.27
Rot. Bonds8

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

[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 58022564) has the molecular formula C18H20ClF3NO4PS and a molecular weight of 469.85 g/mol. Its IUPAC name is [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
PubChem CID58022564
Molecular FormulaC18H20ClF3NO4PS
Molecular Weight469.85 g/mol
Exact Mass469.05
IUPAC Name[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
SMILESC[C@@](N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C18H20ClF3NO4PS/c1-17(23,11-27-28(24,25)26)8-7-12-5-6-15(10-16(12)19)29-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyGUGQAAUCEGBIOI-QGZVFWFLSA-N
XLogP5.27
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
CID 24890323
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate (CID 58022564) is [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate is C[C@@](N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is GUGQAAUCEGBIOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClF3NO4PS/c1-17(23,11-27-28(24,25)26)8-7-12-5-6-15(10-16(12)19)29-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)/t17-/m1/s1.
What are the key properties of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 469.85 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 58022564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).