CAS No.: 402-71-1 — Tosylphenylalanyl chloromethyl ketone (Na-对甲苯磺酰-L-苯丙氨酸氯甲基酮)

1. Primary Information

English name:	Tosylphenylalanyl chloromethyl ketone
CAS No.:	402-71-1
Molecular formula:	C₁₇H₁₈ClNO₃S
Molecular weight:	351.8 g/mol
SMILES:	CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl
Structural class:
Other identifiers:	Chloromethane, Tosylphenylalanyl Chloromethyl Ketone, Tosylphenylalanyl Chlorophenyltosylamidobutanone Ketone, Tosylphenylalanyl Chloromethyl Tosylphenylalanyl Chloromethane

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	BR，97%	152	2-8℃	in stock	-
Kehua Intelligence	500mg	BR，97%	728	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 41 42 0 1 0 0 0 0 0999 V2000 5.7155 0.1350 1.2819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 2.1428 -0.3717 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 3.1569 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 2.3777 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 0.4513 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 0.6665 -1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -0.3610 -0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6396 -1.7491 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -2.2605 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 -0.0195 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 1.7791 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -2.9968 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 -1.9848 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -0.3066 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 1.2768 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 2.0032 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 1.2088 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.9892 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 1.7158 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -3.4695 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -2.4574 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -3.1998 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 0.9019 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -0.2852 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -2.4638 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -1.7543 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 0.6209 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 -3.2092 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -1.4075 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -1.3731 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 0.2815 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 1.0923 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 2.3901 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 0.5939 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.8909 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -4.0463 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 -2.2457 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 -3.5663 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 1.7780 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 0.6145 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 0.0649 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 21 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

4.2 InChI

InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

4.3 InChIKey

MQUQNUAYKLCRME-INIZCTEOSA-N

4.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl

4.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl

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)