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138774-98-8

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Basic Information
CAS No.: 138774-98-8
Name: BOC-D-METYR(BZL)-OH CHA
Article Data: 1
Molecular Structure:
Molecular Structure of 138774-98-8 (BOC-D-METYR(BZL)-OH CHA)
Formula: C28H40N2O5
Molecular Weight: 484.63
Synonyms: (2R)-3-[4-(Benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid;
Density: 1.174 g/cm3
Boiling Point: 533 °C at 760 mmHg
Flash Point: 276.2 °C
Hazard Symbols: IrritantXi
PSA: 76.07000
LogP: 4.12820
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Specification

The D-Tyrosine, N-[(1, 1-dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-, with the CAS registry number 138774-98-8, is also known as (2R)-3-[4-(Benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid. This chemical's molecular formula is C28H40N2O5 and molecular weight is 484.63. What's more, its systematic name is O-Benzyl-N-(tert-butoxycarbonyl)-N-methyl-D-tyrosine. In addition, it must be stored at room temperature. As a chemical, it may cause inflammation to the skin or other mucous membranes.

Physical properties about D-Tyrosine, N-[(1, 1-dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)- are: (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: 42.17×10-24 cm3; (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.

You can still convert the following datas into 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-/m1/s1
(3) InChIKey: FSNRGORPOYPIJC-LJQANCHMBF