CAS No.: 16874-12-7 — tert-Butyl L-tyrosinate (L-酪氨酸叔丁酯)

1. Primary Information

English name:	tert-Butyl L-tyrosinate
CAS No.:	16874-12-7
Molecular formula:	C₁₃H₁₉NO₃
Molecular weight:	237.29 g/mol
SMILES:	CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)O)N
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5g	特纯，98%	64	RT	in stock	-
Kehua Intelligence	25g	特纯，98%	264	RT	in stock	-
Kehua Intelligence	100g	特纯，98%	952	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 36 0 1 0 0 0 0 0999 V2000 -1.5301 -0.4070 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 0.9579 0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -1.7416 -0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 3.1038 -0.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -1.5145 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 1.8584 -0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2810 2.0317 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -1.1799 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -2.7307 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -1.7547 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 0.7793 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 1.0214 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -0.1825 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 1.3188 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -1.1153 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 0.3860 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.8312 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.6196 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 1.9794 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 3.0332 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -2.0891 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.4972 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.7279 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8154 -2.9400 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -2.5450 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -3.6259 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -2.7013 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -1.8280 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -0.9948 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 3.0101 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 3.8578 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -0.4030 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 2.2627 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -2.0599 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.6192 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -1.3807 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

tert-butyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

4.2 InChI

InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1

4.3 InChIKey

DIGHFXIWRPMGSA-NSHDSACASA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

CC(C)(C)OC(=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)