Molecular formula
C21H22F3NO3

SMILES
CC1=CC(=CC(=C1)C[C@H]([C@H](C)C(=O)O)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C

Fragrance
Odorless	41.76%
Savory	30.23%
Grape	26.76%
Fruity	26.52%
Cooling	25.69%
Animal	25.3%
Grapefruit	24.72%
Citrus	23.81%
Fatty	22.97%
Milky	22.34%

 

Flavor
Bitter	63.38%
Odorless	49.09%
Bland	30.9%
Mild	28.76%
Sweet-like	20.61%
Nitrile	19.76%
Cedarleaf	19.09%
Heather	18.75%
Orange flower	18.7%
Broom	18.67%

 

Odor impact est.
Low

XLogP3-AA
4.7

pKa est.
5.73 (weak acid)

Molecular weight
393.4 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
445°C

Flash point

• 204.65 ˚C est.

This chiral amino acid derivative (2S,3R)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is principally used as a pharmaceutical intermediate and building block in medicinal chemistry, enabling the construction of enantioenriched active pharmaceutical ingredients via standard amide coupling and other transformations. It is commonly evaluated for asymmetric synthesis as a stereochemical inducer and for SAR-oriented library design in drug discovery. In research and development settings, it may serve as a scaffold for peptidomimetic constructs and as a precursor to more complex APIs. Process development and scale-up in pharmaceutical manufacturing may rely on such chiral amino acid derivatives under appropriate regulatory controls.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	325.43
methanol	325.52
isopropanol	199.27
water	0.02
ethyl acetate	111.65
n-propanol	230.95
acetone	374.05
n-butanol	164.77
acetonitrile	57.32
DMF	675.79
toluene	20.62
isobutanol	100.76
1,4-dioxane	242.57
methyl acetate	132.22
THF	784.67
2-butanone	262.17
n-pentanol	95.92
sec-butanol	169.75
n-hexane	0.56
ethylene glycol	17.54
NMP	218.16
cyclohexane	0.39
DMSO	714.84
n-butyl acetate	40.09
n-octanol	13.59
chloroform	73.94
n-propyl acetate	46.41
acetic acid	180.6
dichloromethane	67.74
cyclohexanone	148.92
propylene glycol	40.97
isopropyl acetate	59.51
DMAc	525.2
2-ethoxyethanol	273.67
isopentanol	89.69
n-heptane	0.36
ethyl formate	70.49
1,2-dichloroethane	63.23
n-hexanol	53.5
2-methoxyethanol	469.58
isobutyl acetate	16.13
tetrachloromethane	3.76
n-pentyl acetate	29.52
transcutol	216.23
n-heptanol	24.22
ethylbenzene	9.44
MIBK	62.85
2-propoxyethanol	192.32
tert-butanol	142.98
MTBE	91.9
2-butoxyethanol	87.32
propionic acid	70.52
o-xylene	12.12
formic acid	77.53
diethyl ether	127.24
m-xylene	10.32
p-xylene	7.93
chlorobenzene	12.98
dimethyl carbonate	49.88
n-octane	0.21
formamide	157.64
cyclopentanone	251.28
2-pentanone	181.01
anisole	57.05
cyclopentyl methyl ether	80.92
gamma-butyrolactone	184.76
1-methoxy-2-propanol	299.48
pyridine	130.42
3-pentanone	91.68
furfural	123.59
n-dodecane	0.22
diethylene glycol	117.17
diisopropyl ether	11.15
tert-amyl alcohol	126.23
acetylacetone	136.77
n-hexadecane	0.24
acetophenone	44.96
methyl propionate	111.13
isopentyl acetate	33.2
trichloroethylene	109.38
n-nonanol	14.22
cyclohexanol	44.31
benzyl alcohol	55.0
2-ethylhexanol	17.4
isooctanol	16.17
dipropyl ether	23.93
1,2-dichlorobenzene	11.44
ethyl lactate	29.45
propylene carbonate	55.44
n-methylformamide	237.21
2-pentanol	76.51
n-pentane	0.97
1-propoxy-2-propanol	85.25
1-methoxy-2-propyl acetate	69.07
2-(2-methoxypropoxy) propanol	61.86
mesitylene	4.19
ε-caprolactone	113.49
p-cymene	4.64
epichlorohydrin	352.16
1,1,1-trichloroethane	29.57
2-aminoethanol	83.95
morpholine-4-carbaldehyde	270.35
sulfolane	193.15
2,2,4-trimethylpentane	0.82
2-methyltetrahydrofuran	238.47
n-hexyl acetate	35.18
isooctane	0.44
2-(2-butoxyethoxy)ethanol	100.37
sec-butyl acetate	27.68
tert-butyl acetate	61.35
decalin	0.44
glycerin	53.98
diglyme	191.84
acrylic acid	53.84
isopropyl myristate	11.16
n-butyric acid	111.12
acetyl acetate	37.57
di(2-ethylhexyl) phthalate	15.46
ethyl propionate	45.27
nitromethane	289.48
1,2-diethoxyethane	69.69
benzonitrile	24.17
trioctyl phosphate	10.18
1-bromopropane	36.72
gamma-valerolactone	348.92
n-decanol	9.7
triethyl phosphate	14.13
4-methyl-2-pentanol	27.12
propionitrile	56.33
vinylene carbonate	45.7
1,1,2-trichlorotrifluoroethane	134.4
DMS	29.86
cumene	5.53
2-octanol	12.75
2-hexanone	75.21
octyl acetate	18.03
limonene	6.75
1,2-dimethoxyethane	360.82
ethyl orthosilicate	14.5
tributyl phosphate	11.38
diacetone alcohol	108.92
N,N-dimethylaniline	29.13
acrylonitrile	60.59
aniline	45.33
1,3-propanediol	159.45
bromobenzene	9.13
dibromomethane	39.35
1,1,2,2-tetrachloroethane	90.27
2-methyl-cyclohexyl acetate	21.41
tetrabutyl urea	19.84
diisobutyl methanol	8.06
2-phenylethanol	43.84
styrene	10.89
dioctyl adipate	20.52
dimethyl sulfate	69.99
ethyl butyrate	29.44
methyl lactate	60.52
butyl lactate	27.5
diethyl carbonate	17.49
propanediol butyl ether	51.39
triethyl orthoformate	21.21
p-tert-butyltoluene	4.54
methyl 4-tert-butylbenzoate	41.6
morpholine	417.28
tert-butylamine	42.29
n-dodecanol	6.05
dimethoxymethane	417.77
ethylene carbonate	37.13
cyrene	63.33
2-ethoxyethyl acetate	63.32
2-ethylhexyl acetate	21.78
1,2,4-trichlorobenzene	18.62
4-methylpyridine	116.69
dibutyl ether	13.88
2,6-dimethyl-4-heptanol	8.06
DEF	170.95
dimethyl isosorbide	100.6
tetrachloroethylene	44.32
eugenol	47.33
triacetin	34.36
span 80	42.09
1,4-butanediol	47.72
1,1-dichloroethane	49.43
2-methyl-1-pentanol	65.07
methyl formate	133.14
2-methyl-1-butanol	103.34
n-decane	0.4
butyronitrile	67.21
3,7-dimethyl-1-octanol	13.6
1-chlorooctane	3.97
1-chlorotetradecane	1.33
n-nonane	0.31
undecane	0.29
tert-butylcyclohexane	0.54
cyclooctane	0.13
cyclopentanol	74.95
tetrahydropyran	158.92
tert-amyl methyl ether	76.75
2,5,8-trioxanonane	119.63
1-hexene	7.83
2-isopropoxyethanol	124.21
2,2,2-trifluoroethanol	33.83
methyl butyrate	61.99

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