2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

C20H19ClF5NO3 — CID 86705141

IUPAC2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESN[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H19ClF5NO3/c21-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(27)10-17(28)18(29)30-11-19(22,23)20(24,25)26/h1-7,9,16-17,28H,8,10-11,27H2/t16-,17-/m1/s1
InChIKeyGIKWTUSZLQVCBQ-IAGOWNOFSA-N
MW451.82 g/mol
LogP4.37
Rot. Bonds8

About 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (PubChem CID 86705141) has the molecular formula C20H19ClF5NO3 and a molecular weight of 451.82 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
PubChem CID86705141
Molecular FormulaC20H19ClF5NO3
Molecular Weight451.82 g/mol
Exact Mass451.10
IUPAC Name2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESN[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H19ClF5NO3/c21-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(27)10-17(28)18(29)30-11-19(22,23)20(24,25)26/h1-7,9,16-17,28H,8,10-11,27H2/t16-,17-/m1/s1
InChIKeyGIKWTUSZLQVCBQ-IAGOWNOFSA-N
XLogP4.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 123806863
ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 129017032
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
CID 126659735
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid;2,2,3,3,3-pentafluoropropyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 157341118
(4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-1-phenoxypentan-2-one
CID 59607810
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (CID 86705141) is 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The InChIKey is GIKWTUSZLQVCBQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H19ClF5NO3/c21-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(27)10-17(28)18(29)30-11-19(22,23)20(24,25)26/h1-7,9,16-17,28H,8,10-11,27H2/t16-,17-/m1/s1.
What are the key properties of 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate has a molecular weight of 451.82 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is sourced from PubChem (CID 86705141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).