[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid

C19H23ClF2NO3PS — CID 69006579

IUPAC[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
SMILESC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C19H23ClF2NO3PS/c1-19(23,12-27(24,25)26)9-3-5-13-7-8-16(11-17(13)20)28-15-6-2-4-14(10-15)18(21)22/h2,4,6-8,10-11,18H,3,5,9,12,23H2,1H3,(H2,24,25,26)/t19-/m1/s1
InChIKeyRNUDWASWNYUWBU-LJQANCHMSA-N
MW449.89 g/mol
LogP5.65
Rot. Bonds9

About [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid

[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid (PubChem CID 69006579) has the molecular formula C19H23ClF2NO3PS and a molecular weight of 449.89 g/mol. Its IUPAC name is [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
PubChem CID69006579
Molecular FormulaC19H23ClF2NO3PS
Molecular Weight449.89 g/mol
Exact Mass449.08
IUPAC Name[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
SMILESC[C@@](N)(CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C19H23ClF2NO3PS/c1-19(23,12-27(24,25)26)9-3-5-13-7-8-16(11-17(13)20)28-15-6-2-4-14(10-15)18(21)22/h2,4,6-8,10-11,18H,3,5,9,12,23H2,1H3,(H2,24,25,26)/t19-/m1/s1
InChIKeyRNUDWASWNYUWBU-LJQANCHMSA-N
XLogP5.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.65
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
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
CID 24890323
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid?
The IUPAC name of [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid (CID 69006579) is [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid.
What is the SMILES notation for [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid?
The canonical SMILES for [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid is C[C@@](N)(CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl)CP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid?
The InChIKey is RNUDWASWNYUWBU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23ClF2NO3PS/c1-19(23,12-27(24,25)26)9-3-5-13-7-8-16(11-17(13)20)28-15-6-2-4-14(10-15)18(21)22/h2,4,6-8,10-11,18H,3,5,9,12,23H2,1H3,(H2,24,25,26)/t19-/m1/s1.
What are the key properties of [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid?
[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid has a molecular weight of 449.89 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid is sourced from PubChem (CID 69006579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).