(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid

C8H8F3NO5 — CID 131848287

IUPAC(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CC(F)=C(F)F)C(=O)O
InChIInChI=1S/C8H8F3NO5/c9-3(7(10)11)1-5(13)12-4(8(16)17)2-6(14)15/h4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t4-/m0/s1
InChIKeyQXNLUDWHYNWQOV-BYPYZUCNSA-N
MW255.15 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid

(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid (PubChem CID 131848287) has the molecular formula C8H8F3NO5 and a molecular weight of 255.15 g/mol. Its IUPAC name is (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid
PubChem CID131848287
Molecular FormulaC8H8F3NO5
Molecular Weight255.15 g/mol
Exact Mass255.04
IUPAC Name(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CC(F)=C(F)F)C(=O)O
InChIInChI=1S/C8H8F3NO5/c9-3(7(10)11)1-5(13)12-4(8(16)17)2-6(14)15/h4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t4-/m0/s1
InChIKeyQXNLUDWHYNWQOV-BYPYZUCNSA-N
XLogP0.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-phosphanylacetyl)amino]butanedioic acid
CID 57011297
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
CID 110465917
sodium;2-(butanoylamino)butanedioic acid;hydride
CID 174974631
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
2-[(2-cyclobutylacetyl)amino]butanedioic acid
CID 103162089
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(2S)-2-(trifluoromethylamino)butanedioic acid
CID 89310094
(2S)-2-(dithiocarboxyamino)butanedioic acid
CID 3033625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid (CID 131848287) is (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)CC(F)=C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid?
The InChIKey is QXNLUDWHYNWQOV-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8F3NO5/c9-3(7(10)11)1-5(13)12-4(8(16)17)2-6(14)15/h4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t4-/m0/s1.
What are the key properties of (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid?
(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid has a molecular weight of 255.15 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid is sourced from PubChem (CID 131848287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).