[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid

C21H26ClF3NO4PS — CID 67287351

IUPAC[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
SMILESCCC[C@](N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C21H26ClF3NO4PS/c1-2-8-20(26,10-11-31(28,29)30)9-7-14-3-5-16(13-17(14)22)32-19-12-15(21(23,24)25)4-6-18(19)27/h3-6,12-13,27H,2,7-11,26H2,1H3,(H2,28,29,30)/t20-/m0/s1
InChIKeyZOERVRIYPSJUOH-FQEVSTJZSA-N
MW511.93 g/mol
LogP6.21
Rot. Bonds10

About [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid

[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid (PubChem CID 67287351) has the molecular formula C21H26ClF3NO4PS and a molecular weight of 511.93 g/mol. Its IUPAC name is [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
PubChem CID67287351
Molecular FormulaC21H26ClF3NO4PS
Molecular Weight511.93 g/mol
Exact Mass511.10
IUPAC Name[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
SMILESCCC[C@](N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C21H26ClF3NO4PS/c1-2-8-20(26,10-11-31(28,29)30)9-7-14-3-5-16(13-17(14)22)32-19-12-15(21(23,24)25)4-6-18(19)27/h3-6,12-13,27H,2,7-11,26H2,1H3,(H2,28,29,30)/t20-/m0/s1
InChIKeyZOERVRIYPSJUOH-FQEVSTJZSA-N
XLogP6.21
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.93
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
CID 67287746
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid
CID 23094154
[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
CID 67287828
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69006579
(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196798
[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69035628
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 59837338
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid?
The IUPAC name of [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid (CID 67287351) is [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid?
The canonical SMILES for [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid is CCC[C@](N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O.
What is the InChIKey of [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid?
The InChIKey is ZOERVRIYPSJUOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26ClF3NO4PS/c1-2-8-20(26,10-11-31(28,29)30)9-7-14-3-5-16(13-17(14)22)32-19-12-15(21(23,24)25)4-6-18(19)27/h3-6,12-13,27H,2,7-11,26H2,1H3,(H2,28,29,30)/t20-/m0/s1.
What are the key properties of [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid?
[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid has a molecular weight of 511.93 g/mol, XLogP of 6.21, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid is sourced from PubChem (CID 67287351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).