(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid

C9H13F3N2O3 — CID 124596166

IUPAC(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyKNJVKEJYLQBVLK-LURJTMIESA-N
MW254.21 g/mol
LogP0.28
Rot. Bonds7

About (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid

(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid (PubChem CID 124596166) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid
PubChem CID124596166
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyKNJVKEJYLQBVLK-LURJTMIESA-N
XLogP0.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid (CID 124596166) is (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid is C=CC[C@H](NC(=O)CNCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid?
The InChIKey is KNJVKEJYLQBVLK-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid?
(2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid is sourced from PubChem (CID 124596166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).