CAS No.: 744-59-2 — (S)-2-(2-Benzamidoacetamido)-3-phenylpropanoic acid (马尿酸-L-苯丙氨酸)

1. Primary Information

English name:	(S)-2-(2-Benzamidoacetamido)-3-phenylpropanoic acid
CAS No.:	744-59-2
Molecular formula:	C₁₈H₁₈N₂O₄
Molecular weight:	326.3 g/mol
SMILES:	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)C2=CC=CC=C2
Structural class:
Other identifiers:	BzGly-Phe hippuryl-L-((3)H)-phenylalanine N-(hippuryl)phenylalanine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	BR，98%	51	-20℃，充氮保存	in stock	-
Kehua Intelligence	500mg	BR，98%	204	-20℃，充氮保存	in stock	-
Kehua Intelligence	1g	BR，98%	307	-20℃，充氮保存	in stock	-
Kehua Intelligence	5g	BR，98%	896	-20℃，充氮保存	in stock	-
Kehua Intelligence	25g	BR，98%	2240	-20℃，充氮保存	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 43 0 1 0 0 0 0 0999 V2000 -4.1393 2.7858 0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 1.6258 -0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.4647 -1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -0.3850 1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 1.1987 0.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 1.7157 0.4296 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 0.7530 -0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6853 -0.6323 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -1.6847 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 1.7488 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 1.5190 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -2.4124 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -1.9036 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 2.0067 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -3.3846 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -2.8758 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -3.6162 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 0.5243 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 0.3862 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -0.4302 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 1.0784 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 -0.5601 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.9484 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 0.1292 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.7159 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -0.5819 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -0.9494 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 1.3293 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -2.2371 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -1.3347 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 3.0909 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.5324 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -3.9605 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -3.0560 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 2.4536 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -4.3727 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 3.3985 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.9697 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 1.6970 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 -1.1973 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 1.4784 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 0.0266 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoic acid

4.2 InChI

InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1

4.3 InChIKey

CCLJGZGVIQBNDH-HNNXBMFYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)C2=CC=CC=C2

4.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)C2=CC=CC=C2

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)