Molecular formula
C34H42N6O9

SMILES
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N(C)C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CC(=O)O

Fragrance
Odorless	62.04%
Savory	40.22%
Cooling	29.02%
Meaty	25.96%
Cooked	22.52%
Milky	22.35%
Bitter	18.07%
Animal	15.66%
Roasted	15.29%
Fishy	14.72%

 

Flavor
Bitter	70.08%
Odorless	55.87%
Bland	33.88%
Mild	25.78%
Sweet-like	21.36%
Very mild	19.81%
Nitrile	19.55%
Yeast	19.26%
Heather	18.2%
Cedarleaf	18.12%

 

Odor impact est.
Odorless

XLogP3-AA
1.9

pKa est.
4.18 (weak acid)

Molecular weight
678.7 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
2851°C

Flash point

• 370.58 ˚C est.

• RB-400
• RB400
• CHEMBL262197
• RB 400
• GTPL900
• BDBM50092405
• (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(3-hydroxy-3-oxopropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
• Q27088518
• (S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-((S)-2-{[(S)-2-(2-carboxy-acetylamino)-3-(1H-indol-3-yl)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid
• N-(1-Carbamoyl-2-phenyl-ethyl)-3-(2-{[2-(2-carboxy-acetylamino)-3-(1H-indol-3-yl)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[(3-hydroxy-3-oxopropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is a peptide-like compound that serves as a building block for peptide-based drug discovery and peptidomimetic synthesis; it acts as an intermediate for preparing complex bioactive candidates and for library generation in medicinal chemistry. In biomedical research and enzyme studies, it may be used as a reference standard or as a reagent in peptide-focused assays. It can also function as an intermediate in synthetic routes to access elaborated peptide derivatives and as a basis for analytical methods (LC-MS, NMR) for quality control. In academic and industrial settings, it is commonly evaluated as a research tool and a source for developing peptide-based workflows and related materials.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	3.82
methanol	13.11
isopropanol	1.45
water	0.35
ethyl acetate	0.83
n-propanol	2.32
acetone	6.02
n-butanol	1.1
acetonitrile	1.2
DMF	89.78
toluene	0.06
isobutanol	0.78
1,4-dioxane	4.89
methyl acetate	2.6
THF	9.85
2-butanone	3.94
n-pentanol	0.81
sec-butanol	1.08
n-hexane	0.02
ethylene glycol	8.18
NMP	70.72
cyclohexane	0.01
DMSO	63.91
n-butyl acetate	0.3
n-octanol	0.17
chloroform	0.64
n-propyl acetate	0.74
acetic acid	29.15
dichloromethane	0.86
cyclohexanone	3.16
propylene glycol	10.78
isopropyl acetate	0.32
DMAc	88.08
2-ethoxyethanol	12.67
isopentanol	0.45
n-heptane	0.01
ethyl formate	2.67
1,2-dichloroethane	0.59
n-hexanol	0.19
2-methoxyethanol	34.15
isobutyl acetate	0.23
tetrachloromethane	0.09
n-pentyl acetate	0.35
transcutol	9.81
n-heptanol	0.22
ethylbenzene	0.04
MIBK	0.3
2-propoxyethanol	4.34
tert-butanol	0.54
MTBE	0.25
2-butoxyethanol	2.99
propionic acid	4.77
o-xylene	0.05
formic acid	49.27
diethyl ether	0.43
m-xylene	0.03
p-xylene	0.07
chlorobenzene	0.1
dimethyl carbonate	3.2
n-octane	0.01
formamide	45.62
cyclopentanone	9.58
2-pentanone	1.32
anisole	0.4
cyclopentyl methyl ether	0.63
gamma-butyrolactone	13.71
1-methoxy-2-propanol	12.08
pyridine	2.5
3-pentanone	1.09
furfural	14.45
n-dodecane	0.0
diethylene glycol	7.71
diisopropyl ether	0.03
tert-amyl alcohol	0.55
acetylacetone	2.61
n-hexadecane	0.0
acetophenone	0.81
methyl propionate	2.06
isopentyl acetate	0.18
trichloroethylene	1.36
n-nonanol	0.18
cyclohexanol	0.42
benzyl alcohol	0.83
2-ethylhexanol	0.07
isooctanol	0.12
dipropyl ether	0.22
1,2-dichlorobenzene	0.1
ethyl lactate	1.66
propylene carbonate	3.11
n-methylformamide	30.16
2-pentanol	0.32
n-pentane	0.01
1-propoxy-2-propanol	1.71
1-methoxy-2-propyl acetate	0.81
2-(2-methoxypropoxy) propanol	2.32
mesitylene	0.01
ε-caprolactone	3.36
p-cymene	0.01
epichlorohydrin	7.76
1,1,1-trichloroethane	0.18
2-aminoethanol	9.51
morpholine-4-carbaldehyde	45.49
sulfolane	27.59
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	1.78
n-hexyl acetate	0.34
isooctane	0.0
2-(2-butoxyethoxy)ethanol	3.9
sec-butyl acetate	0.28
tert-butyl acetate	0.22
decalin	0.01
glycerin	35.66
diglyme	8.88
acrylic acid	7.98
isopropyl myristate	0.09
n-butyric acid	2.62
acetyl acetate	0.6
di(2-ethylhexyl) phthalate	0.24
ethyl propionate	0.71
nitromethane	46.67
1,2-diethoxyethane	0.88
benzonitrile	0.33
trioctyl phosphate	0.15
1-bromopropane	0.18
gamma-valerolactone	35.51
n-decanol	0.11
triethyl phosphate	0.3
4-methyl-2-pentanol	0.09
propionitrile	0.7
vinylene carbonate	2.94
1,1,2-trichlorotrifluoroethane	16.8
DMS	0.74
cumene	0.02
2-octanol	0.12
2-hexanone	1.05
octyl acetate	0.2
limonene	0.02
1,2-dimethoxyethane	13.38
ethyl orthosilicate	0.24
tributyl phosphate	0.19
diacetone alcohol	1.44
N,N-dimethylaniline	0.3
acrylonitrile	1.66
aniline	0.35
1,3-propanediol	9.42
bromobenzene	0.06
dibromomethane	0.28
1,1,2,2-tetrachloroethane	1.22
2-methyl-cyclohexyl acetate	0.19
tetrabutyl urea	0.55
diisobutyl methanol	0.03
2-phenylethanol	0.26
styrene	0.06
dioctyl adipate	0.3
dimethyl sulfate	8.52
ethyl butyrate	0.37
methyl lactate	6.64
butyl lactate	0.97
diethyl carbonate	0.27
propanediol butyl ether	3.78
triethyl orthoformate	0.42
p-tert-butyltoluene	0.01
methyl 4-tert-butylbenzoate	0.68
morpholine	8.73
tert-butylamine	0.11
n-dodecanol	0.07
dimethoxymethane	12.63
ethylene carbonate	1.79
cyrene	6.71
2-ethoxyethyl acetate	1.14
2-ethylhexyl acetate	0.13
1,2,4-trichlorobenzene	0.2
4-methylpyridine	1.2
dibutyl ether	0.17
2,6-dimethyl-4-heptanol	0.03
DEF	4.36
dimethyl isosorbide	2.49
tetrachloroethylene	0.74
eugenol	1.14
triacetin	1.06
span 80	1.64
1,4-butanediol	3.53
1,1-dichloroethane	0.31
2-methyl-1-pentanol	0.4
methyl formate	21.13
2-methyl-1-butanol	0.6
n-decane	0.01
butyronitrile	0.5
3,7-dimethyl-1-octanol	0.07
1-chlorooctane	0.04
1-chlorotetradecane	0.01
n-nonane	0.01
undecane	0.01
tert-butylcyclohexane	0.0
cyclooctane	0.0
cyclopentanol	1.43
tetrahydropyran	1.22
tert-amyl methyl ether	0.26
2,5,8-trioxanonane	5.1
1-hexene	0.08
2-isopropoxyethanol	3.62
2,2,2-trifluoroethanol	9.63
methyl butyrate	1.41

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