4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid

C11H16F3NO3 — CID 121464214

IUPAC4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid
SMILESC/C(=C\C(=O)NC(CC(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-6(2)8(5-10(17)18)15-9(16)4-7(3)11(12,13)14/h4,6,8H,5H2,1-3H3,(H,15,16)(H,17,18)/b7-4+
InChIKeySQLJKVLWBVBPHQ-QPJJXVBHSA-N
MW267.25 g/mol
LogP2.11
Rot. Bonds5

About 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid

4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid (PubChem CID 121464214) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid
PubChem CID121464214
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid
SMILESC/C(=C\C(=O)NC(CC(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-6(2)8(5-10(17)18)15-9(16)4-7(3)11(12,13)14/h4,6,8H,5H2,1-3H3,(H,15,16)(H,17,18)/b7-4+
InChIKeySQLJKVLWBVBPHQ-QPJJXVBHSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid (CID 121464214) is 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid is C/C(=C\C(=O)NC(CC(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid?
The InChIKey is SQLJKVLWBVBPHQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-6(2)8(5-10(17)18)15-9(16)4-7(3)11(12,13)14/h4,6,8H,5H2,1-3H3,(H,15,16)(H,17,18)/b7-4+.
What are the key properties of 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid?
4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid has a molecular weight of 267.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 121464214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).