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Boc-(S)-3-Amino-4-(2-cyanophenyl)butanoic acid

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Name

Boc-(S)-3-Amino-4-(2-cyanophenyl)butanoic acid

EINECS N/A
CAS No. 270065-83-3 Density 1.19 g/cm3
PSA 99.42000 LogP 2.85968
Solubility N/A Melting Point N/A
Formula C16H20N2O4 Boiling Point 496.8 °C at 760 mmHg
Molecular Weight 304.346 Flash Point 254.2 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 270065-83-3 (BOC-(S)-3-AMINO-4-(2-CYANO-PHENYL)-BUTYRIC ACID) Hazard Symbols N/A
Synonyms

Benzenebutanoic acid,2-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-;(S)-3-(Boc-amino)-4-(2-cyanophenyl)butyric acid;(S)-Boc-2-cyano-β-Homophe-OH;Boc-2-cyano-L-β-homophenylalanine;

 

Boc-(S)-3-Amino-4-(2-cyanophenyl)butanoic acid Specification

The Boc-(S)-3-Amino-4-(2-cyano-phenyl)-butyric acid, with the CAS registry number 270065-83-3, is also known as (S)-Boc-2-cyano-β-Homophe-OH. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C16H20N2O4 and molecular weight is 304.34. What's more, its systematic name is (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-cyanophenyl)butanoic acid. It is irritant. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.

Physical properties of Boc-(S)-3-Amino-4-(2-cyano-phenyl)-butyric acid are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 2.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.29; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 79.63 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 80.13 cm3; (15)Molar Volume: 253.6 cm3; (16)Surface Tension: 52.2 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 254.2 °C; (19)Enthalpy of Vaporization: 80.52 kJ/mol; (20)Boiling Point: 496.8 °C at 760 mmHg; (21)Vapour Pressure: 1.1E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1ccccc1C#N)CC(=O)O
(2)InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-6-4-5-7-12(11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
(3)InChIKey: HBMUTHPYXNFHBB-ZDUSSCGKSA-N

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