Boc-(R)-3-Amino-4-(2-cyanophenyl)butyric acid supplier

Name
Boc-(R)-3-Amino-4-(2-cyano-phenyl)-butyric acid
EINECS
CAS No. 269726-80-9
Article Data1
CAS DataBase
Density 1.2 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₀N₂O₄
Boiling Point 496.768 °C at 760 mmHg
Molecular Weight 304.346
Flash Point 254.236 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms Benzenebutanoicacid, 2-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaR)-;
PSA 99.42000
LogP 2.85968

Boc-(R)-3-Amino-4-(2-cyanophenyl)butyric acid Specification

The Boc-(R)-3-Amino-4-(2-cyano-phenyl)-butyric acid, with the CAS registry number 269726-80-9, is also known as Benzenebutanoicacid, 2-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaR)-. 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 (3R)-3-[(tert-butoxycarbonyl)amino]-4-(2-cyanophenyl)butanoic acid. It is irritant.

Physical properties of Boc-(R)-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-/m1/s1
(3)InChIKey: HBMUTHPYXNFHBB-CYBMUJFWSA-N

Product Name

Boc-(R)-3-Amino-4-(2-cyano-phenyl)-butyric acid

Boc-(R)-3-Amino-4-(2-cyanophenyl)butyric acid Specification

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