(2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate

C15H18F3NO3 — CID 56986121

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(CC[C@H](N)C(=O)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-2-3-10-4-6-11(7-5-10)8-9-12(19)13(20)22-14(21)15(16,17)18/h4-7,12H,2-3,8-9,19H2,1H3/t12-/m0/s1
InChIKeyPCFQXESLAZODAF-LBPRGKRZSA-N
MW317.31 g/mol
LogP2.53
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate

(2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate (PubChem CID 56986121) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate
PubChem CID56986121
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(CC[C@H](N)C(=O)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-2-3-10-4-6-11(7-5-10)8-9-12(19)13(20)22-14(21)15(16,17)18/h4-7,12H,2-3,8-9,19H2,1H3/t12-/m0/s1
InChIKeyPCFQXESLAZODAF-LBPRGKRZSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate 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 (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate (CID 56986121) is (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate is CCCc1ccc(CC[C@H](N)C(=O)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate?
The InChIKey is PCFQXESLAZODAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-2-3-10-4-6-11(7-5-10)8-9-12(19)13(20)22-14(21)15(16,17)18/h4-7,12H,2-3,8-9,19H2,1H3/t12-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate?
(2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate has a molecular weight of 317.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-amino-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 56986121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).