CAS No.: 58471-53-7 — Asp-Asp (H-ASP-ASP-OH)

1. Primary Information

English name:	Asp-Asp
CAS No.:	58471-53-7
Molecular formula:	C₈H₁₂N₂O₇
Molecular weight:	248.19 g/mol
SMILES:	C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O
Structural class:
Other identifiers:	Asp-Asp aspartyl-aspartic acid beta-L-aspartyl-L-aspartic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	95%	400	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 28 0 1 0 0 0 0 0999 V2000 -0.9373 0.0652 -1.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -2.3974 0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -3.1197 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 1.5171 1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 -0.5255 -0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.7363 -0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.8418 1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 0.1209 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 2.7448 0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -0.7305 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5592 1.3869 0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9030 -0.3909 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.4515 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 1.2605 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -2.1986 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 1.0524 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -0.1311 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -0.5781 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 1.1868 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 0.4374 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -1.0259 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -0.5787 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.9675 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 1.4654 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 2.9395 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 2.8341 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.3511 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 2.4517 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 -1.4355 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]butanedioic acid

4.2 InChI

InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/m0/s1

4.3 InChIKey

FRYULLIZUDQONW-IMJSIDKUSA-N

4.4 Canonical SMILES

C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O

4.5 Isomeric SMILES

C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=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)