CAS No.: 1080-06-4 — Methyl L-tyrosinate (L-酪氨酸甲酯)

1. Primary Information

English name:	Methyl L-tyrosinate
CAS No.:	1080-06-4
Molecular formula:	C₁₀H₁₃NO₃
Molecular weight:	195.21 g/mol
SMILES:	COC(=O)C(CC1=CC=C(C=C1)O)N
Structural class:
Other identifiers:	tyrosine methyl ester tyrosine methyl ester hydrochloride, (D)-isomer tyrosine methyl ester hydrochloride, (L)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5g	特纯，98.5%	24	RT	in stock	-
Kehua Intelligence	25g	特纯，98.5%	64	RT	in stock	-
Kehua Intelligence	100g	特纯，98.5%	240	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 1 0 0 0 0 0999 V2000 -3.1248 -1.1597 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 1.0282 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -0.3110 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 1.9575 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 0.0879 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.5092 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8380 -0.0190 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -1.2275 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 1.0936 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 0.1946 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -1.3262 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 0.9949 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 -0.2150 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 -1.6073 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -0.8826 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 0.7788 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.0057 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -2.0975 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 2.0392 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 2.2337 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 2.2117 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -2.2712 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 1.8676 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -2.6996 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -1.2962 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 -1.2191 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 0.5509 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

4.2 InChI

InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

4.3 InChIKey

MWZPENIJLUWBSY-VIFPVBQESA-N

4.4 Canonical SMILES

COC(=O)C(CC1=CC=C(C=C1)O)N

4.5 Isomeric SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)O)N

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)