(E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid

C7H10F3NO4 — CID 146381674

IUPAC(E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9NO2.C2HF3O2/c1-4(6)2-3-5(7)8;3-2(4,5)1(6)7/h2-4H,6H2,1H3,(H,7,8);(H,6,7)/b3-2+;
InChIKeyPTIFBQUJUZBBIY-SQQVDAMQSA-N
MW229.15 g/mol
LogP0.61
Rot. Bonds2

About (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146381674) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID146381674
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name(E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9NO2.C2HF3O2/c1-4(6)2-3-5(7)8;3-2(4,5)1(6)7/h2-4H,6H2,1H3,(H,7,8);(H,6,7)/b3-2+;
InChIKeyPTIFBQUJUZBBIY-SQQVDAMQSA-N
XLogP0.61
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic 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

(2E,4S)-4-ammoniopent-2-enoate
CID 14074394
(E)-4-amino-5-fluoropent-2-enoic acid
CID 13477594
(r)-trans-4-Amino-2-pentenoic acid
CID 44278341
4-Aminopent-2-enoic acid
CID 54298962
4-Amino-5-fluoropent-2-enoic acid
CID 6438803
(2E)-4-aminopent-2-enoic acid
CID 14074393
(E)-4-aminohex-2-enoic acid
CID 21661560
4-Aminohex-2-enoic acid
CID 53421257
(4S)-4-aminopent-2-enoic acid
CID 54298960
cis-4-Aminopent-2-enoic acid
CID 88019641
(4S)-4-amino-5-fluoropent-2-enoic acid
CID 127110
CID 53426360
CID 53426360

Frequently Asked Questions

What is the IUPAC name of (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid (CID 146381674) is (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid is CC(N)/C=C/C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PTIFBQUJUZBBIY-SQQVDAMQSA-N. The full InChI is InChI=1S/C5H9NO2.C2HF3O2/c1-4(6)2-3-5(7)8;3-2(4,5)1(6)7/h2-4H,6H2,1H3,(H,7,8);(H,6,7)/b3-2+;.
What are the key properties of (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 229.15 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-aminopent-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146381674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).