(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid

C8H9F3N2O4 — CID 54182975

IUPAC(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)CC(F)=C(F)F)C(=O)O
InChIInChI=1S/C8H9F3N2O4/c9-3(7(10)11)1-6(15)13-4(8(16)17)2-5(12)14/h4H,1-2H2,(H2,12,14)(H,13,15)(H,16,17)/t4-/m0/s1
InChIKeyPDDRNTMECSGSSA-BYPYZUCNSA-N
MW254.16 g/mol
LogP-0.10
Rot. Bonds6

About (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid (PubChem CID 54182975) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid
PubChem CID54182975
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)CC(F)=C(F)F)C(=O)O
InChIInChI=1S/C8H9F3N2O4/c9-3(7(10)11)1-6(15)13-4(8(16)17)2-5(12)14/h4H,1-2H2,(H2,12,14)(H,13,15)(H,16,17)/t4-/m0/s1
InChIKeyPDDRNTMECSGSSA-BYPYZUCNSA-N
XLogP-0.10
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 302430
CID 302430
CID 274178
CID 274178
CID 99717
CID 99717
CID 453623
CID 453623
CID 14284575
CID 14284575
CID 303589
CID 303589
CID 22881917
CID 22881917
CID 23227676
CID 23227676
CID 53685382
CID 53685382
CID 53685383
CID 53685383
CID 53920940
CID 53920940
CID 87358704
CID 87358704

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid (CID 54182975) is (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid is NC(=O)C[C@H](NC(=O)CC(F)=C(F)F)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid?
The InChIKey is PDDRNTMECSGSSA-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c9-3(7(10)11)1-6(15)13-4(8(16)17)2-5(12)14/h4H,1-2H2,(H2,12,14)(H,13,15)(H,16,17)/t4-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid has a molecular weight of 254.16 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid is sourced from PubChem (CID 54182975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).