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Details

Stereochemistry ABSOLUTE
Molecular Formula C14H14F6N2O.C11H13NO3
Molecular Weight 547.49
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S)-2-Acetamido-3-phenylpropanoic acid;(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O.C[C@@H]2[C@@H](C[C@H](N)C(=O)N2CC(F)(F)F)C3=C(F)C(F)=CC=C3F

InChI

InChIKey=KOUFFICNOHOFJT-RTFODOIYSA-N
InChI=1S/C14H14F6N2O.C11H13NO3/c1-6-7(11-8(15)2-3-9(16)12(11)17)4-10(21)13(23)22(6)5-14(18,19)20;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-3,6-7,10H,4-5,21H2,1H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t6-,7-,10+;10-/m10/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
(2S)-2-Acetamido-3-phenylpropanoic acid;(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
Systematic Name English
L-Phenylalanine, N-acetyl-, compd. with (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-2-piperidinone
Preferred Name English
Code System Code Type Description
PUBCHEM
171928796
Created by admin on Wed Apr 02 20:33:33 GMT 2025 , Edited by admin on Wed Apr 02 20:33:33 GMT 2025
PRIMARY
FDA UNII
HJ6R45H29Y
Created by admin on Wed Apr 02 20:33:33 GMT 2025 , Edited by admin on Wed Apr 02 20:33:33 GMT 2025
PRIMARY
CAS
1456803-45-4
Created by admin on Wed Apr 02 20:33:33 GMT 2025 , Edited by admin on Wed Apr 02 20:33:33 GMT 2025
PRIMARY