Benzenebutanoic acid, 2,4,5-trifluoro-?-[[(1R)-1-phenylethyl]amino]-, (?R)-, methyl ester, 4-methylbenzenesulfonate (1:1)

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H20F3NO2.C7H8O3S
Molecular Weight	523.564
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Benzenebutanoic acid, 2,4,5-trifluoro-?-[[(1R)-1-phenylethyl]amino]-, (?R)-, methyl ester, 4-methylbenzenesulfonate (1:1)

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.COC(=O)C[C@@H](CC2=C(F)C=C(F)C(F)=C2)N[C@H](C)C3=CC=CC=C3

InChI

InChIKey=FJZSAKFCWOMWEC-XRZFDKQNSA-N

InChI=1S/C19H20F3NO2.C7H8O3S/c1-12(13-6-4-3-5-7-13)23-15(10-19(24)25-2)8-14-9-17(21)18(22)11-16(14)20;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11-12,15,23H,8,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-,15-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C19H20F3NO2
Molecular Weight	351.3628
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 21:02:39 GMT 2025` Edited by `admin` on `Wed Apr 02 21:02:39 GMT 2025`
Record UNII	W8CGB47LBE
Record Status	`Validated (UNII)`
Record Version

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Language

Benzenebutanoic acid, 2,4,5-trifluoro-?-[[(1R)-1-phenylethyl]amino]-, (?R)-, methyl ester, 4-methylbenzenesulfonate (1:1)

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Code System Code Type Description

FDA UNII

W8CGB47LBE

Created by admin on Wed Apr 02 21:02:39 GMT 2025 , Edited by admin on Wed Apr 02 21:02:39 GMT 2025

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CAS

1446136-97-5

Created by admin on Wed Apr 02 21:02:39 GMT 2025 , Edited by admin on Wed Apr 02 21:02:39 GMT 2025

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PUBCHEM

171390262

Created by admin on Wed Apr 02 21:02:39 GMT 2025 , Edited by admin on Wed Apr 02 21:02:39 GMT 2025

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