(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid

C9H14F3NO2 — CID 54084363

IUPAC(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
SMILESCC(C)[C@H](NCCC(F)=C(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-5(2)7(9(14)15)13-4-3-6(10)8(11)12/h5,7,13H,3-4H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyMPJIUTOWEBRHDE-ZETCQYMHSA-N
MW225.21 g/mol
LogP2.15
Rot. Bonds6

About (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid

(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid (PubChem CID 54084363) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
PubChem CID54084363
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
SMILESCC(C)[C@H](NCCC(F)=C(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-5(2)7(9(14)15)13-4-3-6(10)8(11)12/h5,7,13H,3-4H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyMPJIUTOWEBRHDE-ZETCQYMHSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
(2S,3R)-2-trifluoroacetylamino-3-methyl-4-pentenoic acid
CID 11770121
(2S,3S)-2-[(Trifluoroacetyl)amino]-3-methyl-4-pentenoic acid
CID 101079858
Trifluoromethylvaline
CID 129710125
N-Acetyl-4,4,4-trifluoro-DL-valine (Ac-DL-Val(4,4,4-triF)-OH)
CID 11367858
(2S,3R)-2-(Acetylamino)-3-methyl-4,4,4-trifluorobutanoic acid
CID 11390230
3-Methyl-2-(2,2,2-trifluoroacetamido)pent-4-enoic acid
CID 12839950
3-Methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
CID 15239153
(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid
CID 18652719
2-(3,4,4-Trifluorobut-3-enylamino)propanoic acid
CID 19379985
3-Methyl-2-(trifluoromethylamino)butanoic acid
CID 20482717

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid (CID 54084363) is (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid is CC(C)[C@H](NCCC(F)=C(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid?
The InChIKey is MPJIUTOWEBRHDE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-5(2)7(9(14)15)13-4-3-6(10)8(11)12/h5,7,13H,3-4H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid?
(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid has a molecular weight of 225.21 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid is sourced from PubChem (CID 54084363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).