(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid

C11H12F3NO2 — CID 139968570

IUPAC(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cccc(C[C@H](N)C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-6-3-2-4-7(5-8(15)10(16)17)9(6)11(12,13)14/h2-4,8H,5,15H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyIWAAYEQYYAFYMA-QMMMGPOBSA-N
MW247.22 g/mol
LogP1.97
Rot. Bonds3

About (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 139968570) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID139968570
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cccc(C[C@H](N)C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-6-3-2-4-7(5-8(15)10(16)17)9(6)11(12,13)14/h2-4,8H,5,15H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyIWAAYEQYYAFYMA-QMMMGPOBSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-amino-3-(8-methylnaphthalen-1-yl)propanoic acid
CID 138535602
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
2-amino-3-[2-(2-fluoro-2-methylpropyl)phenyl]propanoic acid
CID 117350993
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
CID 123633145
(2R)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 130643080
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
(2R)-2-amino-3-(3-iodo-2-methylphenyl)propanoic acid;hydrochloride
CID 162344777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid (CID 139968570) is (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid is Cc1cccc(C[C@H](N)C(=O)O)c1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IWAAYEQYYAFYMA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6-3-2-4-7(5-8(15)10(16)17)9(6)11(12,13)14/h2-4,8H,5,15H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 247.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 139968570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).