(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid

C11H12F3NO2 — CID 93478155

IUPAC(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(C(F)(F)F)c(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C11H12F3NO2/c1-6-2-3-8(11(12,13)14)7(4-6)5-9(15)10(16)17/h2-4,9H,5,15H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyQLXKOHLMGPSUIS-VIFPVBQESA-N
MW247.22 g/mol
LogP1.97
Rot. Bonds3

About (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 93478155) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID93478155
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(C(F)(F)F)c(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C11H12F3NO2/c1-6-2-3-8(11(12,13)14)7(4-6)5-9(15)10(16)17/h2-4,9H,5,15H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyQLXKOHLMGPSUIS-VIFPVBQESA-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

(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-ethyl-4-methyl-1-(trifluoromethyl)benzene
CID 89088576
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid
CID 117347034
2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117416529
(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 139968570
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 132990133
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid (CID 93478155) is (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid is Cc1ccc(C(F)(F)F)c(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is QLXKOHLMGPSUIS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6-2-3-8(11(12,13)14)7(4-6)5-9(15)10(16)17/h2-4,9H,5,15H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[5-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-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 93478155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).