(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid

C11H14FNO3 — CID 118427119

IUPAC(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1cccc(OCF)c1)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-11(13,10(14)15)6-8-3-2-4-9(5-8)16-7-12/h2-5H,6-7,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyXTMRJUZXRDXJNS-NSHDSACASA-N
MW227.24 g/mol
LogP1.34
Rot. Bonds5

About (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid

(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid (PubChem CID 118427119) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid
PubChem CID118427119
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1cccc(OCF)c1)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-11(13,10(14)15)6-8-3-2-4-9(5-8)16-7-12/h2-5H,6-7,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyXTMRJUZXRDXJNS-NSHDSACASA-N
XLogP1.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
[3-(fluoromethoxy)phenyl]methanol
CID 130445893
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
1-benzyl-3-(fluoromethoxy)benzene
CID 173286107
(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
CID 165351752
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 171439716
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid (CID 118427119) is (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid is C[C@](N)(Cc1cccc(OCF)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid?
The InChIKey is XTMRJUZXRDXJNS-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(13,10(14)15)6-8-3-2-4-9(5-8)16-7-12/h2-5H,6-7,13H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid?
(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.34, 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-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118427119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).