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

C11H13F2NO3 — CID 67941698

IUPAC(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(O)c(F)c1CF)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-11(14,10(16)17)4-6-2-3-8(15)9(13)7(6)5-12/h2-3,15H,4-5,14H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyHSCJAYONRDECLA-NSHDSACASA-N
MW245.22 g/mol
LogP1.35
Rot. Bonds4

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

(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 67941698) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
PubChem CID67941698
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(O)c(F)c1CF)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-11(14,10(16)17)4-6-2-3-8(15)9(13)7(6)5-12/h2-3,15H,4-5,14H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyHSCJAYONRDECLA-NSHDSACASA-N
XLogP1.35
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.35
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-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid (CID 67941698) is (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid is C[C@](N)(Cc1ccc(O)c(F)c1CF)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is HSCJAYONRDECLA-NSHDSACASA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-11(14,10(16)17)4-6-2-3-8(15)9(13)7(6)5-12/h2-3,15H,4-5,14H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.35, 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-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67941698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).