CAS No.: 232271-19-1 — (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid (TR-14035 )

1. Primary Information

English name:	(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid
CAS No.:	232271-19-1
Molecular formula:	C₂₄H₂₁Cl₂NO₅
Molecular weight:	474.3 g/mol
SMILES:	COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
Structural class:
Other identifiers:	N-(2,6-dichlorobenzoyl)-4-(2',6'-bismethoxyphenyl)phenylalanine TR 14035 TR-14035 TR14035

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	95%	640	2-8℃	in stock	-
Kehua Intelligence	5mg	95%	960	2-8℃	in stock	-
Kehua Intelligence	10mg	95%	1760	2-8℃	in stock	-
Kehua Intelligence	50mg	95%	4640	2-8℃	in stock	-
Kehua Intelligence	100mg	95%	7840	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 53 55 0 1 0 0 0 0 0999 V2000 -5.7992 -0.6035 -0.6566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -2.0236 0.8214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 2.5053 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -1.8168 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 1.5387 -1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 4.2186 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -0.0190 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.8890 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 2.8830 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 2.2102 0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1223 2.0932 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 0.6435 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 2.3287 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 1.1473 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -0.1138 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.5990 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 0.4177 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 3.0806 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -1.3245 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 0.3610 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -0.1294 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -1.4409 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -2.0553 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -0.3698 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 -1.5781 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.7215 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -2.3497 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 -2.9528 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -3.5811 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 -3.8826 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -1.4293 2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 1.4760 -2.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 3.0382 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 3.8917 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 2.1097 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 3.0690 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 0.9658 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.7192 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 1.7876 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.3261 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 -2.9976 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -0.0043 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 -2.1472 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 3.1027 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -3.2037 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -4.3169 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -4.8413 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -0.6357 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -2.2953 3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -1.0911 3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 2.3760 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4934 1.4572 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.5961 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

4.2 InChI

InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1

4.3 InChIKey

DRSJLVGDSNWQBI-SFHVURJKSA-N

4.4 Canonical SMILES

COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl

4.5 Isomeric SMILES

COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl

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)