(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid

C7H10F3NO2 — CID 54197147

IUPAC(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid
SMILESC[C@H](NCCC(F)=C(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-4(7(12)13)11-3-2-5(8)6(9)10/h4,11H,2-3H2,1H3,(H,12,13)/t4-/m0/s1
InChIKeyPMQAJPAHRWOHDJ-BYPYZUCNSA-N
MW197.16 g/mol
LogP1.52
Rot. Bonds5

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

(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid (PubChem CID 54197147) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid
PubChem CID54197147
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid
SMILESC[C@H](NCCC(F)=C(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-4(7(12)13)11-3-2-5(8)6(9)10/h4,11H,2-3H2,1H3,(H,12,13)/t4-/m0/s1
InChIKeyPMQAJPAHRWOHDJ-BYPYZUCNSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4,4-trifluorobut-3-enylamino)propanoic acid
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(2S)-2-[[3-(dimethylamino)-3-oxopropyl]amino]propanoic acid
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methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate
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2-(2-aminoethylamino)propanoic acid;hydrochloride
CID 175693508
2-[2-(2-methylpropanoylamino)ethylamino]propanoic acid
CID 66171677
2-(pentylamino)propanoic acid
CID 43467235
2-(hexadecylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid?
The IUPAC name of (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid (CID 54197147) is (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid is C[C@H](NCCC(F)=C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid?
The InChIKey is PMQAJPAHRWOHDJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-4(7(12)13)11-3-2-5(8)6(9)10/h4,11H,2-3H2,1H3,(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid?
(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid is sourced from PubChem (CID 54197147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).