(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate

C16H12F5NO3 — CID 172569168

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H12F5NO3/c17-9-10(18)12(20)15(13(21)11(9)19)25-16(24)14(23)8(22)6-7-4-2-1-3-5-7/h1-5,8,14,23H,6,22H2/t8-,14+/m1/s1
InChIKeyUNKMCNQGXZOAFD-CLAHSXSESA-N
MW361.27 g/mol
LogP2.22
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate (PubChem CID 172569168) has the molecular formula C16H12F5NO3 and a molecular weight of 361.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
PubChem CID172569168
Molecular FormulaC16H12F5NO3
Molecular Weight361.27 g/mol
Exact Mass361.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H12F5NO3/c17-9-10(18)12(20)15(13(21)11(9)19)25-16(24)14(23)8(22)6-7-4-2-1-3-5-7/h1-5,8,14,23H,6,22H2/t8-,14+/m1/s1
InChIKeyUNKMCNQGXZOAFD-CLAHSXSESA-N
XLogP2.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
(2S,3R)-3-amino-2-hydroxy-N-methoxy-N-methyl-4-phenylbutanamide
CID 57222497
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate (CID 172569168) is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate is N[C@H](Cc1ccccc1)[C@H](O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
The InChIKey is UNKMCNQGXZOAFD-CLAHSXSESA-N. The full InChI is InChI=1S/C16H12F5NO3/c17-9-10(18)12(20)15(13(21)11(9)19)25-16(24)14(23)8(22)6-7-4-2-1-3-5-7/h1-5,8,14,23H,6,22H2/t8-,14+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate has a molecular weight of 361.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 172569168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).