cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid

C14H13F3N2O5 — CID 175757620

IUPACcyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid
SMILESN#CCOC(=O)C(N)CC(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12N2O3.C2HF3O2/c13-6-7-17-12(16)10(14)8-11(15)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10H,7-8,14H2;(H,6,7)
InChIKeyYCCQGJIAJZPVRS-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.29
Rot. Bonds5

About cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid

cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 175757620) has the molecular formula C14H13F3N2O5 and a molecular weight of 346.26 g/mol. Its IUPAC name is cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID175757620
Molecular FormulaC14H13F3N2O5
Molecular Weight346.26 g/mol
Exact Mass346.08
IUPAC Namecyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid
SMILESN#CCOC(=O)C(N)CC(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12N2O3.C2HF3O2/c13-6-7-17-12(16)10(14)8-11(15)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10H,7-8,14H2;(H,6,7)
InChIKeyYCCQGJIAJZPVRS-UHFFFAOYSA-N
XLogP1.29
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;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

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid (CID 175757620) is cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid is N#CCOC(=O)C(N)CC(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is YCCQGJIAJZPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.C2HF3O2/c13-6-7-17-12(16)10(14)8-11(15)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10H,7-8,14H2;(H,6,7).
What are the key properties of cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 346.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175757620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).