(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid

C11H12FNO3 — CID 102494901

IUPAC(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)CF)cc1)C(=O)O
InChIInChI=1S/C11H12FNO3/c12-6-10(14)8-3-1-7(2-4-8)5-9(13)11(15)16/h1-4,9H,5-6,13H2,(H,15,16)/t9-/m0/s1
InChIKeyOBXWZIFDQSTBRN-VIFPVBQESA-N
MW225.22 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid (PubChem CID 102494901) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
PubChem CID102494901
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)CF)cc1)C(=O)O
InChIInChI=1S/C11H12FNO3/c12-6-10(14)8-3-1-7(2-4-8)5-9(13)11(15)16/h1-4,9H,5-6,13H2,(H,15,16)/t9-/m0/s1
InChIKeyOBXWZIFDQSTBRN-VIFPVBQESA-N
XLogP0.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
L-Tyrosine (disodium)
CID 66602062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid (CID 102494901) is (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(C(=O)CF)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid?
The InChIKey is OBXWZIFDQSTBRN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12FNO3/c12-6-10(14)8-3-1-7(2-4-8)5-9(13)11(15)16/h1-4,9H,5-6,13H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid has a molecular weight of 225.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid is sourced from PubChem (CID 102494901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).