CAS No.: 761373-05-1 — (2R,4S)-5-(Biphenyl-4-yl)-4-[(3-carboxypropionyl)amino]-2-methylpentanoic acid ethyl ester (2R,4S-Sacubitril )

1. Primary Information

English name:	(2R,4S)-5-(Biphenyl-4-yl)-4-[(3-carboxypropionyl)amino]-2-methylpentanoic acid ethyl ester
CAS No.:	761373-05-1
Molecular formula:	C₂₄H₂₉NO₅
Molecular weight:	411.5 g/mol
SMILES:	CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
Structural class:
Other identifiers:	(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid ethyl ester AHU 377 AHU-377 AHU377 sacubitril

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	98%	1200	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 59 60 0 1 0 0 0 0 0999 V2000 4.3723 0.1329 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 2.4196 -1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.6758 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -5.6222 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -4.6898 2.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 0.3132 1.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 1.6837 0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0547 2.2830 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.4770 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5421 2.5337 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.9944 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 2.0968 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 1.4304 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -0.7569 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 1.0752 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 2.4153 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -2.0736 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 0.9977 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 0.5768 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 1.9169 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -3.2670 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 0.4810 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -0.0540 -2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 1.1401 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -0.6759 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -4.5698 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -1.5369 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 0.6423 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -1.1736 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1006 -0.5144 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.7007 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 3.3119 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 2.3489 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 0.4543 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 2.5937 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 3.5675 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 0.1375 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 2.0982 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 1.5320 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 3.1305 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 0.7405 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 3.1292 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -2.1918 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -2.0164 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 -0.1391 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 2.2549 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -3.1478 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -3.3308 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 0.3860 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 0.4357 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 2.0432 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -1.2020 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -2.0442 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -1.9951 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -1.7166 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9177 1.1554 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -2.0744 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0730 -0.9020 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -6.4717 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 26 1 0 0 0 0 4 59 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid

4.2 InChI

InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m0/s1

4.3 InChIKey

PYNXFZCZUAOOQC-LAUBAEHRSA-N

4.4 Canonical SMILES

CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O

4.5 Isomeric SMILES

CCOC(=O)[C@@H](C)C[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)