(S)-2-((S)-4-Methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid CAS 868540-16-3 • ChemWhat

(S)-2-((S)-4-Methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid CAS 868540-16-3; ChemWhat Code: 1254788

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Patent Information
Patent ID	Title	Publication Date
WO2023/209440	METHOD OF EVALUATING SMALL MOLECULE DISTRIBUTION USING TELLUROPHENE ANALOGUES	2023

Appearance	White to off-white solid
Solubility	Soluble in DMSO (slightly) and methanol (slightly).
Flash Point	No data available
Refractive index	No data available
Sensitivity	No data available

Melting Point, °C

208 – 215

209 – 210

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz	Original Text (NMR Spectroscopy)
Chemical shifts, Spectrum	13C	dimethylsulfoxide-d6	75	1H NMR (300 MHz, DMSO-d6): 6 = 8.18 (d, J 7.8 Hz, 1H), 8.06 (d, J 8.3 Hz, 1H), 7.90 (d, J = 8.3 Hz, 1H), 7.33 — 7.24 (m, 2H), 7.23 — 7.07 (m, 8H), 4.51 — 4.30 (m, 3H), 3.61 (t, J= 4.7 Hz, 4H), 3.48 — 3.19 (m, 6H), 3.07 — 2.85 (m, 4H), 1.99 — 1.71 (m, 2H), 1.67 — 1.50 (m, 1H), 1.42 (t, J = 7.3 Hz, 2H), 0.85 (dd, J = 14.2, 6.5 Hz, 6H) ppm.
Chemical shifts, Spectrum	13C	dimethylsulfoxide-d6	75
Chemical shifts, Spectrum	1H	dimethylsulfoxide-d6	300

Description (Mass Spectrometry)

MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum

electrospray ionisation (ESI), spectrum

Conditions	Yield
With methanol; hydrogen; palladium 10% on activated carbon In ethyl acetate under 760.051 Torr; for 2h;
With palladium on activated charcoal; ammonium formate In methanol at 25 – 30℃; for 2h; Solvent; Reagent/catalyst;	77g
With 5 mol% Pd/C; hydrogen In methanol for 0.5h;

GHS Hazard Statements

Not Classified

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	No data available
Storage	Store at -20°C for long time, sealed and away from light.
Shelf Life	1 year
Market Price	USD

Use Pattern

Commonly used as an intermediate in the synthesis of carfilzomib.


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Product Name	(S)-2-((S)-4-Methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid CAS 868540-16-3
IUPAC Name	(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
Molecular Structure
CAS Registry Number	868540-16-3
EINECS Number	No data available
MDL Number	MFCD28137654
Beilstein Registry Number	No data available
Synonyms	(S)-2-((S)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenyipropanoic acid(S)-2-((S)-4-methyl-2-((S)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acidMorphAc-hPhe-Leu-Phe-OH
Molecular Formula	C₃₁H₄₂N₄O₆
Molecular Weight	566.699
InChI	InChI=1S/C31H42N4O6/c1-22(2)19-26(30(38)34-27(31(39)40)20-24-11-7-4-8-12-24)33-29(37)25(14-13-23-9-5-3-6-10-23)32-28(36)21-35-15-17-41-18-16-35/h3-12,22,25-27H,13-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t25-,26-,27-/m0/s1
InChI Key	MIVQDKORYUSPTQ-QKDODKLFSA-N
Canonical SMILES	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)CN3CCOCC3