[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid

C18H20ClF3NO3PS — CID 24890323

IUPAC[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
SMILESC[C@@](N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C18H20ClF3NO3PS/c1-17(23,11-27(24,25)26)8-7-12-5-6-15(10-16(12)19)28-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyFKZMFPPSMMVXRY-QGZVFWFLSA-N
MW453.85 g/mol
LogP5.34
Rot. Bonds7

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

[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid (PubChem CID 24890323) has the molecular formula C18H20ClF3NO3PS and a molecular weight of 453.85 g/mol. Its IUPAC name is [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
PubChem CID24890323
Molecular FormulaC18H20ClF3NO3PS
Molecular Weight453.85 g/mol
Exact Mass453.05
IUPAC Name[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
SMILESC[C@@](N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C18H20ClF3NO3PS/c1-17(23,11-27(24,25)26)8-7-12-5-6-15(10-16(12)19)28-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyFKZMFPPSMMVXRY-QGZVFWFLSA-N
XLogP5.34
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-Amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
CID 50915811
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
CID 58022564
[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentyl] dihydrogen phosphate
CID 58022592
[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58022593
[(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58022607
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl] dihydrogen phosphate
CID 59837300
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride
CID 67041138
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
CID 67041139
[3-Amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride
CID 67077398

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid?
The IUPAC name of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid (CID 24890323) is [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid.
What is the SMILES notation for [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid?
The canonical SMILES for [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid is C[C@@](N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid?
The InChIKey is FKZMFPPSMMVXRY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClF3NO3PS/c1-17(23,11-27(24,25)26)8-7-12-5-6-15(10-16(12)19)28-14-4-2-3-13(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]phosphonic acid?
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid has a molecular weight of 453.85 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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]phosphonic acid is sourced from PubChem (CID 24890323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).