(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid

C11H14FNO3 — CID 54032216

IUPAC(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(O)cc1CF)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-11(13,10(15)16)5-7-2-3-9(14)4-8(7)6-12/h2-4,14H,5-6,13H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyLGKCUQOMBPAUQM-NSHDSACASA-N
MW227.23 g/mol
LogP1.21
Rot. Bonds4

About (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid

(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 54032216) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
PubChem CID54032216
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(O)cc1CF)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-11(13,10(15)16)5-7-2-3-9(14)4-8(7)6-12/h2-4,14H,5-6,13H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyLGKCUQOMBPAUQM-NSHDSACASA-N
XLogP1.21
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid (CID 54032216) is (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid is C[C@](N)(Cc1ccc(O)cc1CF)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is LGKCUQOMBPAUQM-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(13,10(15)16)5-7-2-3-9(14)4-8(7)6-12/h2-4,14H,5-6,13H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 54032216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).