.BETA.-(((3R)-3-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)AMINO)-2,4,5-TRIFLUOROBENZENEBUTANOIC ACID, (.BETA.R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H26F6N2O5
Molecular Weight	548.4748
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of .BETA.-(((3R)-3-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)AMINO)-2,4,5-TRIFLUOROBENZENEBUTANOIC ACID, (.BETA.R)-

Structure Search

SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)N[C@@H](CC(O)=O)CC1=C(F)C=C(F)C(F)=C1)CC2=C(F)C=C(F)C(F)=C2

InChI

InChIKey=LKNYTZQMJYISOQ-HUUCEWRRSA-N

InChI=1S/C25H26F6N2O5/c1-25(2,3)38-24(37)33-14(4-12-6-18(28)20(30)10-16(12)26)8-22(34)32-15(9-23(35)36)5-13-7-19(29)21(31)11-17(13)27/h6-7,10-11,14-15H,4-5,8-9H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)/t14-,15-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H26F6N2O5
Molecular Weight	548.4748
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 `Sat Dec 16 18:24:45 GMT 2023` Edited by `admin` on `Sat Dec 16 18:24:45 GMT 2023`
Record UNII	3J932MNA4N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

.BETA.-(((3R)-3-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)AMINO)-2,4,5-TRIFLUOROBENZENEBUTANOIC ACID, (.BETA.R)-

Systematic Name

English

BENZENEBUTANOIC ACID, .BETA.-(((3R)-3-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)AMINO)-2,4,5-TRIFLUORO-, (.BETA.R)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

154730228

Created by admin on Sat Dec 16 18:24:45 GMT 2023 , Edited by admin on Sat Dec 16 18:24:45 GMT 2023

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FDA UNII

3J932MNA4N

Created by admin on Sat Dec 16 18:24:45 GMT 2023 , Edited by admin on Sat Dec 16 18:24:45 GMT 2023

PRIMARY

CAS

2379621-81-3

Created by admin on Sat Dec 16 18:24:45 GMT 2023 , Edited by admin on Sat Dec 16 18:24:45 GMT 2023

PRIMARY

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SITAGLIPTIN PHOSPHATE

PARENT -> IMPURITY

Comments:

Impurities controlled in the Starting material [N-Boc TP butanoic acid]: Not more than 0.5%

Amount: