2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid

C8H11F3N2O3 — CID 19957016

IUPAC2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
SMILESC=CCC(NC(=O)C(F)(F)F)C(N)C(=O)O
InChIInChI=1S/C8H11F3N2O3/c1-2-3-4(5(12)6(14)15)13-7(16)8(9,10)11/h2,4-5H,1,3,12H2,(H,13,16)(H,14,15)
InChIKeyIZPPMMVHOPMYSZ-UHFFFAOYSA-N
MW240.18 g/mol
LogP0.02
Rot. Bonds5

About 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid

2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid (PubChem CID 19957016) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid.

Molecular Properties

Compound Name2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
PubChem CID19957016
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
SMILESC=CCC(NC(=O)C(F)(F)F)C(N)C(=O)O
InChIInChI=1S/C8H11F3N2O3/c1-2-3-4(5(12)6(14)15)13-7(16)8(9,10)11/h2,4-5H,1,3,12H2,(H,13,16)(H,14,15)
InChIKeyIZPPMMVHOPMYSZ-UHFFFAOYSA-N
XLogP0.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-{2-[(2,2,2-Trifluoroethyl)amino]acetamido}pent-4-enoic acid hydrochloride
CID 119031040
Methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
CID 54140744
methyl (2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
CID 140974698
(2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
CID 141577810
(2S)-2-(2,2,2-trifluoroacetamido)hex-5-enoic acid
CID 12039144
2-(4,4,4-Trifluorobutanoylamino)pent-4-enoic acid
CID 81768277
2-{2-[(2,2,2-Trifluoroethyl)amino]acetamido}pent-4-enoic acid
CID 81769895
4,4,4-Trifluoro-2-(pent-4-enoylamino)butanoic acid
CID 121642707
2-[[3-Oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hex-5-enoic acid
CID 121891276
2-(4,4,4-Trifluorobutanoylamino)hex-5-enoic acid
CID 121891579
(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid
CID 124596166
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid
CID 124596167

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
The IUPAC name of 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid (CID 19957016) is 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid.
What is the SMILES notation for 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
The canonical SMILES for 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid is C=CCC(NC(=O)C(F)(F)F)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
The InChIKey is IZPPMMVHOPMYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-2-3-4(5(12)6(14)15)13-7(16)8(9,10)11/h2,4-5H,1,3,12H2,(H,13,16)(H,14,15).
What are the key properties of 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid has a molecular weight of 240.18 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid is sourced from PubChem (CID 19957016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).