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| CAS No.: | 64263-81-6 |
|---|---|
| Name: | Boc-N-alpha-methyl-O-benzyl-L-tyrosine |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C22H27NO5 |
| Molecular Weight: | 385.46 |
| Synonyms: | O-benzyl-N-(tert-butoxycarbonyl)-N-methyl-L-tyrosine;L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-;(2S)-3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid;Boc-N-Me-Tyr(Bzl)-OH; |
| Density: | 1.174 g/cm3 |
| Melting Point: | 133.5oC (dec.) |
| Boiling Point: | 533 °C at 760 mmHg |
| Flash Point: | 276.2 °C |
| Appearance: | Faintly beige fine crystals |
| PSA: | 76.07000 |
| LogP: | 4.12820 |
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Specification
The Boc-N-alpha-methyl-O-benzyl-L-tyrosine, with the CAS registry number 64263-81-6, has the systematic name of O-benzyl-N-(tert-butoxycarbonyl)-N-methyl-L-tyrosine. It belongs to the following product categories: Tyrosine [Tyr, Y]; N-Methyl Amino Acids; Boc-Amino acid series. And it should be stored at 0-5°C. The molecular formula of the chemical is C22H27NO5.
The characteristics of Boc-N-alpha-methyl-O-benzyl-L-tyrosine are as followings: (1)ACD/LogP: 5.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 40.94; (6)ACD/BCF (pH 7.4): 1.2; (7)ACD/KOC (pH 5.5): 136.17; (8)ACD/KOC (pH 7.4): 3.99; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 65.07 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 106.38 cm3; (15)Molar Volume: 328.2 cm3; (16)Polarizability: 42.17×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 276.2 °C; (20)Enthalpy of Vaporization: 85.14 kJ/mol; (21)Boiling Point: 533 °C at 760 mmHg; (22)Vapour Pressure: 3.42E-12 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N(C)[C@H](C(=O)O)Cc2ccc(OCc1ccccc1)cc2
(2)InChI: InChI=1/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
(3)InChIKey: FSNRGORPOYPIJC-IBGZPJMEBN