(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate

C15H10F5NO2 — CID 87471483

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10F5NO2/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(22)8(21)6-7-4-2-1-3-5-7/h1-5,8H,6,21H2/t8-/m0/s1
InChIKeyMUDGTJSVIXSDKP-QMMMGPOBSA-N
MW331.24 g/mol
LogP2.86
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate (PubChem CID 87471483) has the molecular formula C15H10F5NO2 and a molecular weight of 331.24 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
PubChem CID87471483
Molecular FormulaC15H10F5NO2
Molecular Weight331.24 g/mol
Exact Mass331.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10F5NO2/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(22)8(21)6-7-4-2-1-3-5-7/h1-5,8H,6,21H2/t8-/m0/s1
InChIKeyMUDGTJSVIXSDKP-QMMMGPOBSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 172569168
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
CID 175525029
CID 175525029
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
[[(2S)-2-amino-3-phenylpropanoyl]oxy-dimethylstannyl] (2S)-2-amino-3-phenylpropanoate
CID 124629701
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
deuteriomethyl (2S)-2-amino-3-phenylpropanoate
CID 56622485

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate (CID 87471483) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate?
The InChIKey is MUDGTJSVIXSDKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H10F5NO2/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(22)8(21)6-7-4-2-1-3-5-7/h1-5,8H,6,21H2/t8-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate has a molecular weight of 331.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 87471483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).