2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid

C12H12F3NO4S — CID 46185661

IUPAC2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid
SMILESC=Cc1cc(CC(N)C(=O)O)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-2-8-5-7(6-9(16)11(17)18)3-4-10(8)21(19,20)12(13,14)15/h2-5,9H,1,6,16H2,(H,17,18)
InChIKeyKZZYLZZRLJMWTO-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.58
Rot. Bonds5

About 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid

2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid (PubChem CID 46185661) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid
PubChem CID46185661
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid
SMILESC=Cc1cc(CC(N)C(=O)O)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-2-8-5-7(6-9(16)11(17)18)3-4-10(8)21(19,20)12(13,14)15/h2-5,9H,1,6,16H2,(H,17,18)
InChIKeyKZZYLZZRLJMWTO-UHFFFAOYSA-N
XLogP1.58
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
CID 46184886
2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid
CID 46185160
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
CID 70486042
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid (CID 46185661) is 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid is C=Cc1cc(CC(N)C(=O)O)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
The InChIKey is KZZYLZZRLJMWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-2-8-5-7(6-9(16)11(17)18)3-4-10(8)21(19,20)12(13,14)15/h2-5,9H,1,6,16H2,(H,17,18).
What are the key properties of 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid has a molecular weight of 323.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 46185661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).