Molecular formula
C28H60N6O13S2

SMILES
C[C@H](C(=O)NC(=O)[C@H](CC(=O)O)N)NC1C(SC1(C)C)(C)C.C[C@H](C(=O)NC(=O)[C@H](CC(=O)O)N)NC1C(SC1(C)C)(C)C.O.O.O.O.O

Fragrance
Odorless	73.21%
Savory	38.45%
Meaty	31.46%
Cooling	29.42%
Roasted	20.2%
Cooked	19.81%
Milky	16.88%
Mint	15.65%
Bitter	14.19%
Beefy	13.7%

 

Flavor
Bitter	49.83%
Odorless	48.93%
Bland	32.17%
Mild	26.08%
Sweet-like	21.28%
Yeast	19.74%
Nitrile	19.23%
Cedarleaf	18.94%
Very mild	18.71%
Scallion	18.7%

 

Odor impact est.
Low

pKa est.
6.54 (neutral)

Molecular weight
752.9 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
520°C

Flash point

• 230.74 ˚C est.

The compound (3S)-3-amino-4-oxo-4-[[(2R)-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]propanoyl]amino]butanoic acid;pentahydrate is a chiral amino acid derivative widely used as an intermediate and building block in pharmaceutical manufacturing for the synthesis of peptide therapeutics and certain small-molecule drugs. In peptide chemistry, it serves as a non-natural amino acid derivative suitable for solid-phase or solution-phase synthesis. In asymmetric synthesis, it can function as a chiral auxiliary or reagent to enable enantioselective transformations. In medicinal chemistry and drug discovery, it is evaluated as a versatile scaffold for lead optimization and library construction.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	4.18
methanol	7.53
isopropanol	1.68
water	7.74
ethyl acetate	1.15
n-propanol	1.95
acetone	1.91
n-butanol	1.24
acetonitrile	1.49
DMF	15.63
toluene	0.18
isobutanol	1.22
1,4-dioxane	1.71
methyl acetate	0.96
THF	9.47
2-butanone	1.42
n-pentanol	1.5
sec-butanol	1.12
n-hexane	0.08
ethylene glycol	8.37
NMP	42.05
cyclohexane	0.05
DMSO	36.68
n-butyl acetate	1.57
n-octanol	0.84
chloroform	2.52
n-propyl acetate	1.43
acetic acid	19.25
dichloromethane	2.29
cyclohexanone	3.27
propylene glycol	9.74
isopropyl acetate	1.14
DMAc	26.44
2-ethoxyethanol	11.61
isopentanol	1.18
n-heptane	0.09
ethyl formate	2.42
1,2-dichloroethane	1.08
n-hexanol	1.85
2-methoxyethanol	17.87
isobutyl acetate	1.11
tetrachloromethane	0.5
n-pentyl acetate	1.19
transcutol	8.59
n-heptanol	1.61
ethylbenzene	0.28
MIBK	1.54
2-propoxyethanol	14.32
tert-butanol	1.92
MTBE	0.48
2-butoxyethanol	7.7
propionic acid	3.77
o-xylene	0.26
formic acid	54.58
diethyl ether	0.46
m-xylene	0.29
p-xylene	0.44
chlorobenzene	0.32
dimethyl carbonate	1.83
n-octane	0.07
formamide	30.47
cyclopentanone	8.9
2-pentanone	1.46
anisole	0.84
cyclopentyl methyl ether	1.82
gamma-butyrolactone	14.54
1-methoxy-2-propanol	11.55
pyridine	1.64
3-pentanone	0.9
furfural	14.84
n-dodecane	0.04
diethylene glycol	22.65
diisopropyl ether	0.24
tert-amyl alcohol	1.56
acetylacetone	3.26
n-hexadecane	0.04
acetophenone	2.34
methyl propionate	1.66
isopentyl acetate	1.69
trichloroethylene	3.11
n-nonanol	0.85
cyclohexanol	0.97
benzyl alcohol	1.97
2-ethylhexanol	0.94
isooctanol	1.22
dipropyl ether	0.78
1,2-dichlorobenzene	0.56
ethyl lactate	4.65
propylene carbonate	8.04
n-methylformamide	10.09
2-pentanol	0.81
n-pentane	0.05
1-propoxy-2-propanol	7.18
1-methoxy-2-propyl acetate	4.56
2-(2-methoxypropoxy) propanol	5.85
mesitylene	0.22
ε-caprolactone	4.94
p-cymene	0.42
epichlorohydrin	8.9
1,1,1-trichloroethane	0.93
2-aminoethanol	10.91
morpholine-4-carbaldehyde	24.88
sulfolane	40.43
2,2,4-trimethylpentane	0.05
2-methyltetrahydrofuran	2.43
n-hexyl acetate	1.24
isooctane	0.04
2-(2-butoxyethoxy)ethanol	6.96
sec-butyl acetate	0.97
tert-butyl acetate	1.59
decalin	0.06
glycerin	27.96
diglyme	8.6
acrylic acid	5.71
isopropyl myristate	0.41
n-butyric acid	4.28
acetyl acetate	1.37
di(2-ethylhexyl) phthalate	1.3
ethyl propionate	1.39
nitromethane	16.45
1,2-diethoxyethane	1.04
benzonitrile	1.34
trioctyl phosphate	1.0
1-bromopropane	0.5
gamma-valerolactone	21.9
n-decanol	0.58
triethyl phosphate	1.75
4-methyl-2-pentanol	0.8
propionitrile	0.86
vinylene carbonate	5.43
1,1,2-trichlorotrifluoroethane	28.29
DMS	1.45
cumene	0.33
2-octanol	0.82
2-hexanone	1.53
octyl acetate	0.65
limonene	0.41
1,2-dimethoxyethane	6.88
ethyl orthosilicate	1.38
tributyl phosphate	0.99
diacetone alcohol	7.1
N,N-dimethylaniline	1.15
acrylonitrile	1.67
aniline	0.57
1,3-propanediol	7.82
bromobenzene	0.28
dibromomethane	1.27
1,1,2,2-tetrachloroethane	2.9
2-methyl-cyclohexyl acetate	1.87
tetrabutyl urea	1.68
diisobutyl methanol	0.67
2-phenylethanol	2.53
styrene	0.22
dioctyl adipate	0.8
dimethyl sulfate	8.74
ethyl butyrate	1.5
methyl lactate	7.16
butyl lactate	3.5
diethyl carbonate	1.21
propanediol butyl ether	8.0
triethyl orthoformate	1.54
p-tert-butyltoluene	0.37
methyl 4-tert-butylbenzoate	3.89
morpholine	3.71
tert-butylamine	0.55
n-dodecanol	0.4
dimethoxymethane	5.54
ethylene carbonate	3.34
cyrene	19.73
2-ethoxyethyl acetate	2.04
2-ethylhexyl acetate	1.18
1,2,4-trichlorobenzene	0.91
4-methylpyridine	1.27
dibutyl ether	0.37
2,6-dimethyl-4-heptanol	0.67
DEF	3.06
dimethyl isosorbide	14.52
tetrachloroethylene	1.97
eugenol	6.09
triacetin	2.87
span 80	5.21
1,4-butanediol	4.89
1,1-dichloroethane	0.78
2-methyl-1-pentanol	1.27
methyl formate	6.84
2-methyl-1-butanol	1.1
n-decane	0.07
butyronitrile	1.0
3,7-dimethyl-1-octanol	0.74
1-chlorooctane	0.25
1-chlorotetradecane	0.09
n-nonane	0.07
undecane	0.05
tert-butylcyclohexane	0.06
cyclooctane	0.03
cyclopentanol	2.35
tetrahydropyran	0.92
tert-amyl methyl ether	0.68
2,5,8-trioxanonane	6.71
1-hexene	0.28
2-isopropoxyethanol	6.23
2,2,2-trifluoroethanol	14.71
methyl butyrate	2.09

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